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

• ChemBase ID: 213288
• Molecular Formular: C32H31N5O4
• Molecular Mass: 549.61964
• Monoisotopic Mass: 549.2376045
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)NCCN1CCOCC1
• InChI: InChI=1S/C32H31N5O4/c38-30(33-14-15-35-16-18-41-19-17-35)23-11-5-7-13-26(23)37-31(39)27-20-24-22-10-4-6-12-25(22)34-28(24)29(36(27)32(37)40)21-8-2-1-3-9-21/h1-13,27,29,34H,14-20H2,(H,33,38)/t27-,29?/m0/s1
• InChIKey: QAUFEYITPFCZGA-BVOOQYFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-12,14-dioxo-10-phenyl-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-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(15S)-12,14-dioxo-10-phenyl-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-[2-(morpholin-4-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164269198
• PubChem CID: 16404975

CALCULATED PROPERTIES

• Acid pKa: 12.8924265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7333727
• LogD (pH = 7.4): 3.2940097
• Log P: 3.3088717
• Molar Refractivity: 154.6001 cm^3
• Polarizability: 60.229633 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds