[(3S)-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]-piperidin-1-ylmethanone

C37H45ClN6O4S — CID 69099409

IUPAC[(3S)-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]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@H](C(=O)N4CCCCC4)C5)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C37H45ClN6O4S/c1-49(46,47)43-17-12-35-32(26-43)36(40-44(35)16-5-13-41-18-20-48-21-19-41)30-10-11-33(38)29(23-30)9-7-27-6-8-28-24-34(39-25-31(28)22-27)37(45)42-14-3-2-4-15-42/h6,8,10-11,22-23,34,39H,2-5,12-21,24-26H2,1H3/t34-/m0/s1
InChIKeyBIYANWMTXPESQI-UMSFTDKQSA-N
MW705.33 g/mol
LogP3.67
Rot. Bonds7

About [(3S)-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]-piperidin-1-ylmethanone

[(3S)-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]-piperidin-1-ylmethanone (PubChem CID 69099409) has the molecular formula C37H45ClN6O4S and a molecular weight of 705.33 g/mol. Its IUPAC name is [(3S)-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]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-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]-piperidin-1-ylmethanone
PubChem CID69099409
Molecular FormulaC37H45ClN6O4S
Molecular Weight705.33 g/mol
Exact Mass704.29
IUPAC Name[(3S)-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]-piperidin-1-ylmethanone
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@H](C(=O)N4CCCCC4)C5)c3)nn2CCCN2CCOCC2)C1
InChIInChI=1S/C37H45ClN6O4S/c1-49(46,47)43-17-12-35-32(26-43)36(40-44(35)16-5-13-41-18-20-48-21-19-41)30-10-11-33(38)29(23-30)9-7-27-6-8-28-24-34(39-25-31(28)22-27)37(45)42-14-3-2-4-15-42/h6,8,10-11,22-23,34,39H,2-5,12-21,24-26H2,1H3/t34-/m0/s1
InChIKeyBIYANWMTXPESQI-UMSFTDKQSA-N
XLogP3.67
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3S)-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]-piperidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-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]-piperidin-1-ylmethanone?
The IUPAC name of [(3S)-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]-piperidin-1-ylmethanone (CID 69099409) is [(3S)-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]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3S)-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]-piperidin-1-ylmethanone?
The canonical SMILES for [(3S)-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]-piperidin-1-ylmethanone is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CN[C@H](C(=O)N4CCCCC4)C5)c3)nn2CCCN2CCOCC2)C1.
What is the InChIKey of [(3S)-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]-piperidin-1-ylmethanone?
The InChIKey is BIYANWMTXPESQI-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H45ClN6O4S/c1-49(46,47)43-17-12-35-32(26-43)36(40-44(35)16-5-13-41-18-20-48-21-19-41)30-10-11-33(38)29(23-30)9-7-27-6-8-28-24-34(39-25-31(28)22-27)37(45)42-14-3-2-4-15-42/h6,8,10-11,22-23,34,39H,2-5,12-21,24-26H2,1H3/t34-/m0/s1.
What are the key properties of [(3S)-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]-piperidin-1-ylmethanone?
[(3S)-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]-piperidin-1-ylmethanone has a molecular weight of 705.33 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-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]-piperidin-1-ylmethanone is sourced from PubChem (CID 69099409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).