2-[(15S)-10-(3-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-(prop-2-en-1-yl)benzamide

• ChemBase ID: 209008
• Molecular Formular: C30H26N4O4
• Molecular Mass: 506.55184
• Monoisotopic Mass: 506.19540533
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCC=C)cccc1
• Canonical SMILES: C=CCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H26N4O4/c1-3-15-31-28(35)21-12-5-7-14-24(21)34-29(36)25-17-22-20-11-4-6-13-23(20)32-26(22)27(33(25)30(34)37)18-9-8-10-19(16-18)38-2/h3-14,16,25,27,32H,1,15,17H2,2H3,(H,31,35)/t25-,27?/m0/s1
• InChIKey: ABMJPBLELMUCGW-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-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-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 2-[(15S)-10-(3-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-(prop-2-en-1-yl)benzamide

Database IDs

• PubChem SID: 164264918
• PubChem CID: 16402546

CALCULATED PROPERTIES

• Acid pKa: 12.8938675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.082306
• LogD (pH = 7.4): 4.082305
• Log P: 4.0823064
• Molar Refractivity: 143.1324 cm^3
• Polarizability: 55.49034 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds