3-[4-(3-{14-oxo-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-3-yl}propanoyl)piperazin-1-yl]propanenitrile hydrochloride

• ChemBase ID: 227740
• Molecular Formular: C28H29ClN6O2
• Molecular Mass: 517.02186
• Monoisotopic Mass: 516.20405188
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(CC1)CCC#N.Cl
• Canonical SMILES: N#CCCN1CCN(CC1)C(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2.Cl
• InChI: InChI=1S/C28H28N6O2.ClH/c29-12-5-13-31-16-18-32(19-17-31)25(35)11-15-33-24-9-4-2-6-20(24)21-10-14-34-27(26(21)33)30-23-8-3-1-7-22(23)28(34)36;/h1-4,6-9H,5,10-11,13-19H2;1H
• InChIKey: VFTUNWOIQYNVNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-{14-oxo-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-3-yl}propanoyl)piperazin-1-yl]propanenitrile hydrochloride
• IUPAC Traditional name: 3-[4-(3-{14-oxo-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-3-yl}propanoyl)piperazin-1-yl]propanenitrile hydrochloride

Database IDs

• PubChem SID: 164283650
• PubChem CID: 71754859

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.998669
• LogD (pH = 7.4): 2.1075094
• Log P: 2.1090887
• Molar Refractivity: 140.3404 cm^3
• Polarizability: 52.98131 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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