2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

C43H43Cl2N7O2 — CID 69098820

IUPAC2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C43H43Cl2N7O2/c44-36-16-12-33(13-17-36)29-47-28-32-9-7-31(8-10-32)11-14-34-27-35(15-18-39(34)45)41-38-30-51(43(54)42(46)53)22-19-40(38)52(48-41)21-4-20-49-23-25-50(26-24-49)37-5-2-1-3-6-37/h1-3,5-10,12-13,15-18,27,47H,4,19-26,28-30H2,(H2,46,53)
InChIKeyXAIUZHJQTOFAGT-UHFFFAOYSA-N
MW760.77 g/mol
LogP6.13
Rot. Bonds10

About 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide

2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (PubChem CID 69098820) has the molecular formula C43H43Cl2N7O2 and a molecular weight of 760.77 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
PubChem CID69098820
Molecular FormulaC43H43Cl2N7O2
Molecular Weight760.77 g/mol
Exact Mass759.29
IUPAC Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C43H43Cl2N7O2/c44-36-16-12-33(13-17-36)29-47-28-32-9-7-31(8-10-32)11-14-34-27-35(15-18-39(34)45)41-38-30-51(43(54)42(46)53)22-19-40(38)52(48-41)21-4-20-49-23-25-50(26-24-49)37-5-2-1-3-6-37/h1-3,5-10,12-13,15-18,27,47H,4,19-26,28-30H2,(H2,46,53)
InChIKeyXAIUZHJQTOFAGT-UHFFFAOYSA-N
XLogP6.13
TPSA99.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.77
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The IUPAC name of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide (CID 69098820) is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The canonical SMILES for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is NC(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
The InChIKey is XAIUZHJQTOFAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43Cl2N7O2/c44-36-16-12-33(13-17-36)29-47-28-32-9-7-31(8-10-32)11-14-34-27-35(15-18-39(34)45)41-38-30-51(43(54)42(46)53)22-19-40(38)52(48-41)21-4-20-49-23-25-50(26-24-49)37-5-2-1-3-6-37/h1-3,5-10,12-13,15-18,27,47H,4,19-26,28-30H2,(H2,46,53).
What are the key properties of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide?
2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide has a molecular weight of 760.77 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-[3-(4-phenylpiperazin-1-yl)propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoacetamide is sourced from PubChem (CID 69098820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).