3-{3-[4-(2-hydroxyethyl)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: 227345
• Molecular Formular: C27H30ClN5O3
• Molecular Mass: 508.0118
• Monoisotopic Mass: 507.20371753
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)N1CCN(CC1)CCO.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2.Cl
• InChI: InChI=1S/C27H29N5O3.ClH/c33-18-17-29-13-15-30(16-14-29)24(34)10-12-31-23-8-4-2-5-19(23)20-9-11-32-26(25(20)31)28-22-7-3-1-6-21(22)27(32)35;/h1-8,33H,9-18H2;1H
• InChIKey: KGRBHHQOTDWWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-hydroxyethyl)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-hydroxyethyl)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: 164283255
• PubChem CID: 71754474

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24986176
• LogD (pH = 7.4): 1.5310965
• Log P: 1.6460419
• Molar Refractivity: 136.8694 cm^3
• Polarizability: 51.91599 Å^3
• Polar Surface Area: 81.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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