methyl 4-[(8S)-6-[3-(dimethylamino)propyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

• ChemBase ID: 206927
• Molecular Formular: C27H30N4O4
• Molecular Mass: 474.5515
• Monoisotopic Mass: 474.22670546
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN(C)C)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN(C)C
• InChI: InChI=1S/C27H30N4O4/c1-29(2)13-6-14-30-16-23(32)31-22(26(30)33)15-20-19-7-4-5-8-21(19)28-24(20)25(31)17-9-11-18(12-10-17)27(34)35-3/h4-5,7-12,22,25,28H,6,13-16H2,1-3H3/t22-,25?/m0/s1
• InChIKey: QYGVZZPWWVRIMW-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[3-(dimethylamino)propyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate
• IUPAC Traditional name: methyl 4-[(8S)-6-[3-(dimethylamino)propyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-2-yl]benzoate

Database IDs

• PubChem SID: 164262837
• PubChem CID: 16401725

CALCULATED PROPERTIES

• Acid pKa: 15.169947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.225531
• LogD (pH = 7.4): 0.20591688
• Log P: 2.0981882
• Molar Refractivity: 133.2245 cm^3
• Polarizability: 52.27423 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds