Molecule ID: 442847

IUPAC Name: (2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one

Description: The molecule is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group. It is a member of benzamides, a spermidine alkaloid, a lactam and an azamacrocycle.

SMILES: O=C(c1ccccc1)N1CCCCN[C@H](c2ccccc2)CC(O)=NCCC1

SELFIES: [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][=N][C][C][C][Ring2][Ring1][Ring2]

InChI: InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1

Molecular Properties:
- Polar Surface Area: 61.4 Ų
- LogP: 2.6