3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride

• ChemBase ID: 227691
• Molecular Formular: C31H30ClN5O2
• Molecular Mass: 540.0552
• Monoisotopic Mass: 539.20880291
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(CC1)c1ccccc1.Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCn1c2c(c3c1cccc3)CCn1c2nc2ccccc2c1=O.Cl
• InChI: InChI=1S/C31H29N5O2.ClH/c37-28(34-20-18-33(19-21-34)22-8-2-1-3-9-22)15-17-35-27-13-7-5-10-23(27)24-14-16-36-30(29(24)35)32-26-12-6-4-11-25(26)31(36)38;/h1-13H,14-21H2;1H
• InChIKey: ANCNXDPFQJICFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride
• IUPAC Traditional name: 3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one hydrochloride

Database IDs

• PubChem SID: 164283601
• PubChem CID: 71754813

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.223442
• LogD (pH = 7.4): 4.227216
• Log P: 4.227264
• Molar Refractivity: 151.0756 cm^3
• Polarizability: 56.837246 Å^3
• Polar Surface Area: 61.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds