N-[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]piperidin-4-yl]acetamide

C34H41ClN6O3S — CID 25026164

IUPACN-[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]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CNCC5)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C34H41ClN6O3S/c1-24(42)37-30-11-17-39(18-12-30)15-3-16-41-33-13-19-40(45(2,43)44)23-31(33)34(38-41)28-8-9-32(35)27(21-28)7-5-25-4-6-26-10-14-36-22-29(26)20-25/h4,6,8-9,20-21,30,36H,3,10-19,22-23H2,1-2H3,(H,37,42)
InChIKeyMBPKVMHLRGFHEA-UHFFFAOYSA-N
MW649.26 g/mol
LogP3.56
Rot. Bonds7

About N-[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]piperidin-4-yl]acetamide

N-[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]piperidin-4-yl]acetamide (PubChem CID 25026164) has the molecular formula C34H41ClN6O3S and a molecular weight of 649.26 g/mol. Its IUPAC name is N-[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]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[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]piperidin-4-yl]acetamide
PubChem CID25026164
Molecular FormulaC34H41ClN6O3S
Molecular Weight649.26 g/mol
Exact Mass648.26
IUPAC NameN-[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]piperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CNCC5)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C34H41ClN6O3S/c1-24(42)37-30-11-17-39(18-12-30)15-3-16-41-33-13-19-40(45(2,43)44)23-31(33)34(38-41)28-8-9-32(35)27(21-28)7-5-25-4-6-26-10-14-36-22-29(26)20-25/h4,6,8-9,20-21,30,36H,3,10-19,22-23H2,1-2H3,(H,37,42)
InChIKeyMBPKVMHLRGFHEA-UHFFFAOYSA-N
XLogP3.56
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.26
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[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]piperidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]piperidin-4-yl]acetamide?
The IUPAC name of N-[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]piperidin-4-yl]acetamide (CID 25026164) is N-[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]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[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]piperidin-4-yl]acetamide?
The canonical SMILES for N-[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]piperidin-4-yl]acetamide is CC(=O)NC1CCN(CCCn2nc(-c3ccc(Cl)c(C#Cc4ccc5c(c4)CNCC5)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of N-[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]piperidin-4-yl]acetamide?
The InChIKey is MBPKVMHLRGFHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O3S/c1-24(42)37-30-11-17-39(18-12-30)15-3-16-41-33-13-19-40(45(2,43)44)23-31(33)34(38-41)28-8-9-32(35)27(21-28)7-5-25-4-6-26-10-14-36-22-29(26)20-25/h4,6,8-9,20-21,30,36H,3,10-19,22-23H2,1-2H3,(H,37,42).
What are the key properties of N-[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]piperidin-4-yl]acetamide?
N-[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]piperidin-4-yl]acetamide has a molecular weight of 649.26 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]piperidin-4-yl]acetamide is sourced from PubChem (CID 25026164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).