(8S)-6-cyclopentyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196631
• Molecular Formular: C25H24N4O4
• Molecular Mass: 444.48246
• Monoisotopic Mass: 444.17975527
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCC1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(C2CCCC2)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H24N4O4/c30-22-14-27(16-7-1-2-8-16)25(31)21-13-19-18-10-3-4-11-20(18)26-23(19)24(28(21)22)15-6-5-9-17(12-15)29(32)33/h3-6,9-12,16,21,24,26H,1-2,7-8,13-14H2/t21-,24?/m0/s1
• InChIKey: RKMYFNRTXRSITN-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclopentyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-6-cyclopentyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164252541
• PubChem CID: 16398825

CALCULATED PROPERTIES

• Acid pKa: 15.169908
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.310793
• LogD (pH = 7.4): 3.310793
• Log P: 3.310793
• Molar Refractivity: 122.0526 cm^3
• Polarizability: 47.459023 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds