10-[4-(4-methoxyphenyl)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: 217553
• Molecular Formular: C30H24N4O3
• Molecular Mass: 488.53656
• Monoisotopic Mass: 488.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)N1CCN(c2ccc(cc2)OC)CC1)cccc3
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C30H24N4O3/c1-37-20-12-10-19(11-13-20)32-14-16-33(17-15-32)30(36)25-18-24-21-6-4-5-9-26(21)34-28(24)27(31-25)22-7-2-3-8-23(22)29(34)35/h2-13,18H,14-17H2,1H3
• InChIKey: CMPFXFQSAZBRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[4-(4-methoxyphenyl)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-(4-methoxyphenyl)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: 164273463
• PubChem CID: 16407555

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.358276
• LogD (pH = 7.4): 4.3712697
• Log P: 4.371438
• Molar Refractivity: 141.4739 cm^3
• Polarizability: 57.054764 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds