(8S)-6-(1-benzylpiperidin-4-yl)-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: 204945
• Molecular Formular: C32H31N5O4
• Molecular Mass: 549.61964
• Monoisotopic Mass: 549.2376045
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C32H31N5O4/c38-29-20-35(23-13-15-34(16-14-23)19-21-7-2-1-3-8-21)32(39)28-18-26-25-11-4-5-12-27(25)33-30(26)31(36(28)29)22-9-6-10-24(17-22)37(40)41/h1-12,17,23,28,31,33H,13-16,18-20H2/t28-,31?/m0/s1
• InChIKey: STHHMEFBLYHIME-NPHAVVRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-benzylpiperidin-4-yl)-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-(1-benzylpiperidin-4-yl)-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: 164260855
• PubChem CID: 16401256

CALCULATED PROPERTIES

• Acid pKa: 15.169908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7592511
• LogD (pH = 7.4): 2.4921925
• Log P: 3.7073703
• Molar Refractivity: 155.7031 cm^3
• Polarizability: 60.41713 Å^3
• Polar Surface Area: 105.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds