[(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone

C36H43ClN6O4S — CID 59780652

IUPAC[(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@@H](C(=O)N4CCCC4)C5)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C36H43ClN6O4S/c1-48(45,46)42-16-11-34-31(25-42)35(39-43(34)15-4-12-40-17-19-47-20-18-40)29-9-10-32(37)28(22-29)8-6-26-5-7-27-23-33(38-24-30(27)21-26)36(44)41-13-2-3-14-41/h5,7,9-10,21-22,33,38H,2-4,11-20,23-25H2,1H3/t33-/m1/s1
InChIKeyURUHRTOEBJBADZ-MGBGTMOVSA-N
MW691.30 g/mol
LogP3.28
Rot. Bonds7

About [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone

[(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 59780652) has the molecular formula C36H43ClN6O4S and a molecular weight of 691.30 g/mol. Its IUPAC name is [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID59780652
Molecular FormulaC36H43ClN6O4S
Molecular Weight691.30 g/mol
Exact Mass690.28
IUPAC Name[(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@@H](C(=O)N4CCCC4)C5)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C36H43ClN6O4S/c1-48(45,46)42-16-11-34-31(25-42)35(39-43(34)15-4-12-40-17-19-47-20-18-40)29-9-10-32(37)28(22-29)8-6-26-5-7-27-23-33(38-24-30(27)21-26)36(44)41-13-2-3-14-41/h5,7,9-10,21-22,33,38H,2-4,11-20,23-25H2,1H3/t33-/m1/s1
InChIKeyURUHRTOEBJBADZ-MGBGTMOVSA-N
XLogP3.28
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 59780652) is [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@@H](C(=O)N4CCCC4)C5)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is URUHRTOEBJBADZ-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H43ClN6O4S/c1-48(45,46)42-16-11-34-31(25-42)35(39-43(34)15-4-12-40-17-19-47-20-18-40)29-9-10-32(37)28(22-29)8-6-26-5-7-27-23-33(38-24-30(27)21-26)36(44)41-13-2-3-14-41/h5,7,9-10,21-22,33,38H,2-4,11-20,23-25H2,1H3/t33-/m1/s1.
What are the key properties of [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone?
[(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 691.30 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-[2-[2-chloro-5-[5-methylsulfonyl-1-(3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59780652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).