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

• ChemBase ID: 211490
• Molecular Formular: C30H26N4O3
• Molecular Mass: 490.55244
• Monoisotopic Mass: 490.20049071
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1ccc(C(=O)NCC=C)cc1
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1ccc(cc1)C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H26N4O3/c1-3-16-31-28(35)20-12-14-21(15-13-20)33-29(36)25-17-23-22-6-4-5-7-24(22)32-26(23)27(34(25)30(33)37)19-10-8-18(2)9-11-19/h3-15,25,27,32H,1,16-17H2,2H3,(H,31,35)/t25-,27?/m0/s1
• InChIKey: BWGHTRXGICQAAR-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(15S)-10-(4-methylphenyl)-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-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 4-[(15S)-10-(4-methylphenyl)-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-(prop-2-en-1-yl)benzamide

Database IDs

• PubChem SID: 164267400
• PubChem CID: 16403896

CALCULATED PROPERTIES

• Acid pKa: 12.916496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7533984
• LogD (pH = 7.4): 4.7533975
• Log P: 4.753399
• Molar Refractivity: 141.7104 cm^3
• Polarizability: 54.743336 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds