3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-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: 227441
• Molecular Formular: C32H32ClN5O3
• Molecular Mass: 570.08118
• Monoisotopic Mass: 569.21936759
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(c2c(OC)cccc2)CC1.Cl
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCn1c2c(c3c1cccc3)CCn1c2nc2ccccc2c1=O.Cl
• InChI: InChI=1S/C32H31N5O3.ClH/c1-40-28-13-7-6-12-27(28)34-18-20-35(21-19-34)29(38)15-17-36-26-11-5-3-8-22(26)23-14-16-37-31(30(23)36)33-25-10-4-2-9-24(25)32(37)39;/h2-13H,14-21H2,1H3;1H
• InChIKey: PRYKJNMPLIKFLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-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-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl}-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: 164283351
• PubChem CID: 71754570

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0691876
• LogD (pH = 7.4): 4.0695877
• Log P: 4.069593
• Molar Refractivity: 157.5388 cm^3
• Polarizability: 59.344906 Å^3
• Polar Surface Area: 70.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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