2-[(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-[3-(morpholin-4-yl)propyl]benzamide

• ChemBase ID: 215169
• Molecular Formular: C34H35N5O4
• Molecular Mass: 577.6728
• Monoisotopic Mass: 577.26890463
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)c1c(C(=O)NCCCN2CCOCC2)cccc1
• Canonical SMILES: Cc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C34H35N5O4/c1-22-11-13-23(14-12-22)31-30-26(24-7-2-4-9-27(24)36-30)21-29-33(41)39(34(42)38(29)31)28-10-5-3-8-25(28)32(40)35-15-6-16-37-17-19-43-20-18-37/h2-5,7-14,29,31,36H,6,15-21H2,1H3,(H,35,40)/t29-,31?/m0/s1
• InChIKey: AEEUCCIYTLQIKG-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(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-[3-(morpholin-4-yl)propyl]benzamide
• IUPAC Traditional name: 2-[(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-[3-(morpholin-4-yl)propyl]benzamide

Database IDs

• PubChem SID: 164271079
• PubChem CID: 16405795

CALCULATED PROPERTIES

• Acid pKa: 12.893464
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4254084
• LogD (pH = 7.4): 3.751635
• Log P: 3.882253
• Molar Refractivity: 164.5067 cm^3
• Polarizability: 63.8366 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds