N-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(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]benzamide

• ChemBase ID: 214100
• Molecular Formular: C35H34N4O4
• Molecular Mass: 574.66886
• Monoisotopic Mass: 574.25800559
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCCC2=CCCCC2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C35H34N4O4/c1-43-26-11-7-10-24(20-26)32-31-28(27-12-5-6-13-29(27)37-31)21-30-34(41)38(35(42)39(30)32)25-16-14-23(15-17-25)33(40)36-19-18-22-8-3-2-4-9-22/h5-8,10-17,20,30,32,37H,2-4,9,18-19,21H2,1H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: CJXMSISUUUVHCS-TZYYSAMKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(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]benzamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-4-[(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]benzamide

Database IDs

• PubChem SID: 164270010
• PubChem CID: 16405275

CALCULATED PROPERTIES

• Acid pKa: 12.916215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.426375
• LogD (pH = 7.4): 5.426374
• Log P: 5.426375
• Molar Refractivity: 165.2427 cm^3
• Polarizability: 63.971786 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds