2-(4-chlorophenyl)-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 198925
• Molecular Formular: C27H29ClN4O3
• Molecular Mass: 492.99716
• Monoisotopic Mass: 492.19281849
• SMILES: N12C(C(=O)N(CC2=O)CCCN2CCOCC2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)C2Cc2c1[nH]c1c2cccc1)CCCN1CCOCC1
• InChI: InChI=1S/C27H29ClN4O3/c28-19-8-6-18(7-9-19)26-25-21(20-4-1-2-5-22(20)29-25)16-23-27(34)31(17-24(33)32(23)26)11-3-10-30-12-14-35-15-13-30/h1-2,4-9,23,26,29H,3,10-17H2
• InChIKey: DCMQVXCZSXUKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: 2-(4-chlorophenyl)-6-[3-(morpholin-4-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164254835
• PubChem CID: 3735538

CALCULATED PROPERTIES

• Acid pKa: 15.169946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0361083
• LogD (pH = 7.4): 2.3530486
• Log P: 2.4802554
• Molar Refractivity: 135.0785 cm^3
• Polarizability: 53.364304 Å^3
• Polar Surface Area: 68.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds