2-[(15S)-10-methyl-12,14-dioxo-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: 213526
• Molecular Formular: C27H29N5O4
• Molecular Mass: 487.55026
• Monoisotopic Mass: 487.22195443
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1)NCCN1CCOCC1
• InChI: InChI=1S/C27H29N5O4/c1-17-24-20(18-6-2-4-8-21(18)29-24)16-23-26(34)32(27(35)31(17)23)22-9-5-3-7-19(22)25(33)28-10-11-30-12-14-36-15-13-30/h2-9,17,23,29H,10-16H2,1H3,(H,28,33)/t17?,23-/m0/s1
• InChIKey: ZUBLKRJNTDZBPV-VXLWULRPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(15S)-10-methyl-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-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 2-[(15S)-10-methyl-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-[2-(morpholin-4-yl)ethyl]benzamide

Database IDs

• PubChem SID: 164269436
• PubChem CID: 16405094

CALCULATED PROPERTIES

• Acid pKa: 12.916938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3656929
• LogD (pH = 7.4): 1.9263439
• Log P: 1.9412066
• Molar Refractivity: 134.7361 cm^3
• Polarizability: 52.48355 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds