3-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-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 dihydrochloride

• ChemBase ID: 227541
• Molecular Formular: C31H32Cl2N6O2
• Molecular Mass: 591.53078
• Monoisotopic Mass: 590.19637965
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(Cc2cnccc2)CC1.Cl.Cl
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccnc1)CCn1c2c(c3c1cccc3)CCn1c2nc2ccccc2c1=O.Cl.Cl
• InChI: InChI=1S/C31H30N6O2.2ClH/c38-28(35-18-16-34(17-19-35)21-22-6-5-13-32-20-22)12-15-36-27-10-4-2-7-23(27)24-11-14-37-30(29(24)36)33-26-9-3-1-8-25(26)31(37)39;;/h1-10,13,20H,11-12,14-19,21H2;2*1H
• InChIKey: QSUSFNRCGYFVFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-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 dihydrochloride
• IUPAC Traditional name: 3-{3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-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 dihydrochloride

Database IDs

• PubChem SID: 164283451
• PubChem CID: 71754670

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8606361
• LogD (pH = 7.4): 2.7982063
• Log P: 2.8429446
• Molar Refractivity: 153.0328 cm^3
• Polarizability: 58.15765 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds