2-[(15S)-10-(3-chlorophenyl)-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: 212016
• Molecular Formular: C30H27ClN4O4
• Molecular Mass: 543.01278
• Monoisotopic Mass: 542.17208304
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOC)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)Cl)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C30H27ClN4O4/c1-39-15-7-14-32-28(36)21-11-3-5-13-24(21)35-29(37)25-17-22-20-10-2-4-12-23(20)33-26(22)27(34(25)30(35)38)18-8-6-9-19(31)16-18/h2-6,8-13,16,25,27,33H,7,14-15,17H2,1H3,(H,32,36)/t25-,27?/m0/s1
• InChIKey: WNVBFNQVCWCHDT-PVCWFJFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(3-chlorophenyl)-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-(3-chlorophenyl)-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: 164267926
• PubChem CID: 16404204

CALCULATED PROPERTIES

• Log P: 4.1257567
• Molar Refractivity: 148.2202 cm^3
• Polarizability: 57.613697 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• Acid pKa: 12.893429
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1257563
• LogD (pH = 7.4): 4.1257553

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds