10-[4-(3-chlorophenyl)piperazine-1-carbonyl]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217441
• Molecular Formular: C31H25ClN4O4
• Molecular Mass: 553.0076
• Monoisotopic Mass: 552.15643298
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2cc(Cl)ccc2)CC1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nc(cc3c2c1cccc2)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C31H25ClN4O4/c1-39-25-11-10-21-26(29(25)40-2)31(38)36-24-9-4-3-8-20(24)22-17-23(33-27(21)28(22)36)30(37)35-14-12-34(13-15-35)19-7-5-6-18(32)16-19/h3-11,16-17H,12-15H2,1-2H3
• InChIKey: RNKYOHAPDAKCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(3-chlorophenyl)piperazine-1-carbonyl]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 10-[4-(3-chlorophenyl)piperazine-1-carbonyl]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164273351
• PubChem CID: 16407477

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8177614
• LogD (pH = 7.4): 4.8178105
• Log P: 4.8178115
• Molar Refractivity: 152.7419 cm^3
• Polarizability: 61.37498 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds