methyl 4-[(8S)-6-[3-(diethylamino)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: 197139
• Molecular Formular: C29H34N4O4
• Molecular Mass: 502.60466
• Monoisotopic Mass: 502.25800559
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN(CC)CC)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: CCN(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(=O)OC)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C29H34N4O4/c1-4-31(5-2)15-8-16-32-18-25(34)33-24(28(32)35)17-22-21-9-6-7-10-23(21)30-26(22)27(33)19-11-13-20(14-12-19)29(36)37-3/h6-7,9-14,24,27,30H,4-5,8,15-18H2,1-3H3/t24-,27?/m0/s1
• InChIKey: DFBSTJVLBYLZSA-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[3-(diethylamino)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-(diethylamino)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: 164253049
• PubChem CID: 16398916

CALCULATED PROPERTIES

• Acid pKa: 15.169948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6305618
• LogD (pH = 7.4): 0.40811157
• Log P: 2.811804
• Molar Refractivity: 142.7217 cm^3
• Polarizability: 55.958878 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds