methyl 4-[(8S)-6-[3-(morpholin-4-yl)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: 204653
• Molecular Formular: C29H32N4O5
• Molecular Mass: 516.58818
• Monoisotopic Mass: 516.23727014
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCN2CCOCC2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C29H32N4O5/c1-37-29(36)20-9-7-19(8-10-20)27-26-22(21-5-2-3-6-23(21)30-26)17-24-28(35)32(18-25(34)33(24)27)12-4-11-31-13-15-38-16-14-31/h2-3,5-10,24,27,30H,4,11-18H2,1H3/t24-,27?/m0/s1
• InChIKey: BQGBCXKIRZVIBC-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[3-(morpholin-4-yl)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-(morpholin-4-yl)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: 164260563
• PubChem CID: 16401183

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43554053
• LogD (pH = 7.4): 1.7524809
• Log P: 1.8796877
• Molar Refractivity: 142.299 cm^3
• Polarizability: 55.9234 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds