2-[(15S)-10-(2-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: 215051
• Molecular Formular: C34H35N5O4
• Molecular Mass: 577.6728
• Monoisotopic Mass: 577.26890463
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCN2CCOCC2)cccc1
• Canonical SMILES: O=C1N(c2ccccc2C(=O)NCCCN2CCOCC2)C(=O)N2[C@H]1Cc1c(C2c2ccccc2C)[nH]c2c1cccc2
• InChI: InChI=1S/C34H35N5O4/c1-22-9-2-3-10-23(22)31-30-26(24-11-4-6-13-27(24)36-30)21-29-33(41)39(34(42)38(29)31)28-14-7-5-12-25(28)32(40)35-15-8-16-37-17-19-43-20-18-37/h2-7,9-14,29,31,36H,8,15-21H2,1H3,(H,35,40)/t29-,31?/m0/s1
• InChIKey: YFPLUTJZUXLEEA-QHSFNAQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-(2-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-(2-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: 164270961
• PubChem CID: 16405698

CALCULATED PROPERTIES

• Acid pKa: 12.893415
• 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: 63.83693 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