10-[4-(3-chlorophenyl)piperazine-1-carbonyl]-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: 217359
• Molecular Formular: C29H21ClN4O2
• Molecular Mass: 492.95564
• Monoisotopic Mass: 492.13530361
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2cc(Cl)ccc2)CC1)cccc3
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C29H21ClN4O2/c30-18-6-5-7-19(16-18)32-12-14-33(15-13-32)29(36)24-17-23-20-8-3-4-11-25(20)34-27(23)26(31-24)21-9-1-2-10-22(21)28(34)35/h1-11,16-17H,12-15H2
• InChIKey: QAVFXNWIBGHHEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(3-chlorophenyl)piperazine-1-carbonyl]-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]-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: 164273269
• PubChem CID: 16407415

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.133104
• LogD (pH = 7.4): 5.1331534
• Log P: 5.133154
• Molar Refractivity: 139.8155 cm^3
• Polarizability: 56.377182 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds