2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(3-methoxypropyl)benzamide

• ChemBase ID: 213381
• Molecular Formular: C31H30N4O5
• Molecular Mass: 538.5937
• Monoisotopic Mass: 538.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)NCCCOC)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H30N4O5/c1-39-17-7-16-32-29(36)22-9-4-6-11-25(22)35-30(37)26-18-23-21-8-3-5-10-24(21)33-27(23)28(34(26)31(35)38)19-12-14-20(40-2)15-13-19/h3-6,8-15,26,28,33H,7,16-18H2,1-2H3,(H,32,36)/t26-,28?/m0/s1
• InChIKey: QDOBNFFKWUFKIE-QODXOHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(3-methoxypropyl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(3-methoxypropyl)benzamide

Database IDs

• PubChem SID: 164269291
• PubChem CID: 16405015

CALCULATED PROPERTIES

• Acid pKa: 12.893433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3640406
• LogD (pH = 7.4): 3.3640392
• Log P: 3.3640406
• Molar Refractivity: 149.8786 cm^3
• Polarizability: 58.265324 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds