3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C37H42Cl2N6O3 — CID 70293531

IUPAC3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESC[C@H]1COCCN1C[C@@H](O)Cn1nc(-c2ccc(Cl)c(C#CC3C=CC(CNCc4ccc(Cl)cc4)=CC3)c2)c2c1CCN(C(N)=O)C2
InChIInChI=1S/C37H42Cl2N6O3/c1-25-24-48-17-16-43(25)21-32(46)22-45-35-14-15-44(37(40)47)23-33(35)36(42-45)30-10-13-34(39)29(18-30)9-6-26-2-4-27(5-3-26)19-41-20-28-7-11-31(38)12-8-28/h2,4-5,7-8,10-13,18,25-26,32,41,46H,3,14-17,19-24H2,1H3,(H2,40,47)/t25-,26?,32+/m0/s1
InChIKeyKNRUKDVVINTNQO-CIPNJSMSSA-N
MW689.69 g/mol
LogP5.02
Rot. Bonds9

About 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 70293531) has the molecular formula C37H42Cl2N6O3 and a molecular weight of 689.69 g/mol. Its IUPAC name is 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
PubChem CID70293531
Molecular FormulaC37H42Cl2N6O3
Molecular Weight689.69 g/mol
Exact Mass688.27
IUPAC Name3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
SMILESC[C@H]1COCCN1C[C@@H](O)Cn1nc(-c2ccc(Cl)c(C#CC3C=CC(CNCc4ccc(Cl)cc4)=CC3)c2)c2c1CCN(C(N)=O)C2
InChIInChI=1S/C37H42Cl2N6O3/c1-25-24-48-17-16-43(25)21-32(46)22-45-35-14-15-44(37(40)47)23-33(35)36(42-45)30-10-13-34(39)29(18-30)9-6-26-2-4-27(5-3-26)19-41-20-28-7-11-31(38)12-8-28/h2,4-5,7-8,10-13,18,25-26,32,41,46H,3,14-17,19-24H2,1H3,(H2,40,47)/t25-,26?,32+/m0/s1
InChIKeyKNRUKDVVINTNQO-CIPNJSMSSA-N
XLogP5.02
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.69
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The IUPAC name of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 70293531) is 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.
What is the SMILES notation for 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The canonical SMILES for 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is C[C@H]1COCCN1C[C@@H](O)Cn1nc(-c2ccc(Cl)c(C#CC3C=CC(CNCc4ccc(Cl)cc4)=CC3)c2)c2c1CCN(C(N)=O)C2.
What is the InChIKey of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
The InChIKey is KNRUKDVVINTNQO-CIPNJSMSSA-N. The full InChI is InChI=1S/C37H42Cl2N6O3/c1-25-24-48-17-16-43(25)21-32(46)22-45-35-14-15-44(37(40)47)23-33(35)36(42-45)30-10-13-34(39)29(18-30)9-6-26-2-4-27(5-3-26)19-41-20-28-7-11-31(38)12-8-28/h2,4-5,7-8,10-13,18,25-26,32,41,46H,3,14-17,19-24H2,1H3,(H2,40,47)/t25-,26?,32+/m0/s1.
What are the key properties of 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?
3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 689.69 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[2-[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexa-2,4-dien-1-yl]ethynyl]phenyl]-1-[(2R)-2-hydroxy-3-[(3S)-3-methylmorpholin-4-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 70293531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).