N-[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]-2-oxoethyl]acetamide

C39H42Cl2N6O3 — CID 69099077

IUPACN-[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]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C39H42Cl2N6O3/c1-28(48)43-26-38(49)46-18-15-37-35(27-46)39(44-47(37)17-2-16-45-19-21-50-22-20-45)33-11-14-36(41)32(23-33)10-7-29-3-5-30(6-4-29)24-42-25-31-8-12-34(40)13-9-31/h3-6,8-9,11-14,23,42H,2,15-22,24-27H2,1H3,(H,43,48)
InChIKeyALAGUVDTKNSBJJ-UHFFFAOYSA-N
MW713.71 g/mol
LogP5.29
Rot. Bonds11

About N-[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]-2-oxoethyl]acetamide

N-[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]-2-oxoethyl]acetamide (PubChem CID 69099077) has the molecular formula C39H42Cl2N6O3 and a molecular weight of 713.71 g/mol. Its IUPAC name is N-[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]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[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]-2-oxoethyl]acetamide
PubChem CID69099077
Molecular FormulaC39H42Cl2N6O3
Molecular Weight713.71 g/mol
Exact Mass712.27
IUPAC NameN-[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]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C39H42Cl2N6O3/c1-28(48)43-26-38(49)46-18-15-37-35(27-46)39(44-47(37)17-2-16-45-19-21-50-22-20-45)33-11-14-36(41)32(23-33)10-7-29-3-5-30(6-4-29)24-42-25-31-8-12-34(40)13-9-31/h3-6,8-9,11-14,23,42H,2,15-22,24-27H2,1H3,(H,43,48)
InChIKeyALAGUVDTKNSBJJ-UHFFFAOYSA-N
XLogP5.29
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.71
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[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]-2-oxoethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]-2-oxoethyl]acetamide?
The IUPAC name of N-[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]-2-oxoethyl]acetamide (CID 69099077) is N-[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]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[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]-2-oxoethyl]acetamide?
The canonical SMILES for N-[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]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(CNCc5ccc(Cl)cc5)cc4)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of N-[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]-2-oxoethyl]acetamide?
The InChIKey is ALAGUVDTKNSBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42Cl2N6O3/c1-28(48)43-26-38(49)46-18-15-37-35(27-46)39(44-47(37)17-2-16-45-19-21-50-22-20-45)33-11-14-36(41)32(23-33)10-7-29-3-5-30(6-4-29)24-42-25-31-8-12-34(40)13-9-31/h3-6,8-9,11-14,23,42H,2,15-22,24-27H2,1H3,(H,43,48).
What are the key properties of N-[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]-2-oxoethyl]acetamide?
N-[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]-2-oxoethyl]acetamide has a molecular weight of 713.71 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-2-oxoethyl]acetamide is sourced from PubChem (CID 69099077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).