(8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(propan-2-yl)phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 196057
• Molecular Formular: C31H29N3O4
• Molecular Mass: 507.57966
• Monoisotopic Mass: 507.21580642
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2cc3c(OCO3)cc2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(Cc2ccc3c(c2)OCO3)C(=O)[C@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C31H29N3O4/c1-18(2)20-8-10-21(11-9-20)30-29-23(22-5-3-4-6-24(22)32-29)14-25-31(36)33(16-28(35)34(25)30)15-19-7-12-26-27(13-19)38-17-37-26/h3-13,18,25,30,32H,14-17H2,1-2H3/t25-,30?/m0/s1
• InChIKey: WMPONKQYHQEEPD-SUHMBNCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2H-1,3-benzodioxol-5-ylmethyl)-2-[4-(propan-2-yl)phenyl]-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-(2H-1,3-benzodioxol-5-ylmethyl)-2-(4-isopropylphenyl)-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: 164251967
• PubChem CID: 16398709

CALCULATED PROPERTIES

• Acid pKa: 15.169932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.608823
• LogD (pH = 7.4): 4.608823
• Log P: 4.608823
• Molar Refractivity: 142.885 cm^3
• Polarizability: 56.46854 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds