1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide

C33H39ClN6O3S — CID 59780541

IUPAC1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CNCC5)c3)nn2CCCN2CCC(C(N)=O)CC2)C1
InChIInChI=1S/C33H39ClN6O3S/c1-44(42,43)39-18-12-31-29(22-39)32(37-40(31)15-2-14-38-16-10-25(11-17-38)33(35)41)27-7-8-30(34)26(20-27)6-4-23-3-5-24-9-13-36-21-28(24)19-23/h3,5,7-8,19-20,25,36H,2,9-18,21-22H2,1H3,(H2,35,41)
InChIKeyRMBSPPREQCFSPC-UHFFFAOYSA-N
MW635.23 g/mol
LogP3.15
Rot. Bonds7

About 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide

1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 59780541) has the molecular formula C33H39ClN6O3S and a molecular weight of 635.23 g/mol. Its IUPAC name is 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID59780541
Molecular FormulaC33H39ClN6O3S
Molecular Weight635.23 g/mol
Exact Mass634.25
IUPAC Name1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CNCC5)c3)nn2CCCN2CCC(C(N)=O)CC2)C1
InChIInChI=1S/C33H39ClN6O3S/c1-44(42,43)39-18-12-31-29(22-39)32(37-40(31)15-2-14-38-16-10-25(11-17-38)33(35)41)27-7-8-30(34)26(20-27)6-4-23-3-5-24-9-13-36-21-28(24)19-23/h3,5,7-8,19-20,25,36H,2,9-18,21-22H2,1H3,(H2,35,41)
InChIKeyRMBSPPREQCFSPC-UHFFFAOYSA-N
XLogP3.15
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.23
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide (CID 59780541) is 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CNCC5)c3)nn2CCCN2CCC(C(N)=O)CC2)C1.
What is the InChIKey of 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is RMBSPPREQCFSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN6O3S/c1-44(42,43)39-18-12-31-29(22-39)32(37-40(31)15-2-14-38-16-10-25(11-17-38)33(35)41)27-7-8-30(34)26(20-27)6-4-23-3-5-24-9-13-36-21-28(24)19-23/h3,5,7-8,19-20,25,36H,2,9-18,21-22H2,1H3,(H2,35,41).
What are the key properties of 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide?
1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 635.23 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-chloro-3-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 59780541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).