methyl 4-[(8S)-6-[2-(morpholin-4-yl)ethyl]-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: 205489
• Molecular Formular: C28H30N4O5
• Molecular Mass: 502.5616
• Monoisotopic Mass: 502.22162008
• SMILES: N12[C@H](C(=O)N(CC2=O)CCN2CCOCC2)Cc2c(C1c1ccc(C(=O)OC)cc1)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCN1CCOCC1
• InChI: InChI=1S/C28H30N4O5/c1-36-28(35)19-8-6-18(7-9-19)26-25-21(20-4-2-3-5-22(20)29-25)16-23-27(34)31(17-24(33)32(23)26)11-10-30-12-14-37-15-13-30/h2-9,23,26,29H,10-17H2,1H3/t23-,26?/m0/s1
• InChIKey: HCAZLKHBNDYKGY-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(8S)-6-[2-(morpholin-4-yl)ethyl]-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-[2-(morpholin-4-yl)ethyl]-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: 164261399
• PubChem CID: 16401387

CALCULATED PROPERTIES

• Acid pKa: 15.169942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3563987
• LogD (pH = 7.4): 1.8094227
• Log P: 1.8197279
• Molar Refractivity: 137.4336 cm^3
• Polarizability: 54.08316 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds