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

C39H42Cl2N6O3 — CID 59780607

IUPAC2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C39H42Cl2N6O3/c1-44(2)38(48)39(49)46-19-16-36-34(27-46)37(43-47(36)18-3-17-45-20-22-50-23-21-45)32-12-15-35(41)31(24-32)11-8-28-4-6-29(7-5-28)25-42-26-30-9-13-33(40)14-10-30/h4-7,9-10,12-15,24,42H,3,16-23,25-27H2,1-2H3
InChIKeyXDHDZGUKYKDTIV-UHFFFAOYSA-N
MW713.71 g/mol
LogP5.24
Rot. Bonds9

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

2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 59780607) has the molecular formula C39H42Cl2N6O3 and a molecular weight of 713.71 g/mol. Its IUPAC name is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide
PubChem CID59780607
Molecular FormulaC39H42Cl2N6O3
Molecular Weight713.71 g/mol
Exact Mass712.27
IUPAC Name2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide
SMILESCN(C)C(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C39H42Cl2N6O3/c1-44(2)38(48)39(49)46-19-16-36-34(27-46)37(43-47(36)18-3-17-45-20-22-50-23-21-45)32-12-15-35(41)31(24-32)11-8-28-4-6-29(7-5-28)25-42-26-30-9-13-33(40)14-10-30/h4-7,9-10,12-15,24,42H,3,16-23,25-27H2,1-2H3
InChIKeyXDHDZGUKYKDTIV-UHFFFAOYSA-N
XLogP5.24
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.71
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide?
The IUPAC name of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide (CID 59780607) is 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide.
What is the SMILES notation for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide?
The canonical SMILES for 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide is CN(C)C(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide?
The InChIKey is XDHDZGUKYKDTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2N6O3/c1-44(2)38(48)39(49)46-19-16-36-34(27-46)37(43-47(36)18-3-17-45-20-22-50-23-21-45)32-12-15-35(41)31(24-32)11-8-28-4-6-29(7-5-28)25-42-26-30-9-13-33(40)14-10-30/h4-7,9-10,12-15,24,42H,3,16-23,25-27H2,1-2H3.
What are the key properties of 2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide?
2-[3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]ethynyl]phenyl]-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 713.71 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 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-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 59780607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).