6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

C24H22ClN5O3S — CID 156906216

IUPAC6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1
InChIInChI=1S/C24H22ClN5O3S/c25-18-6-5-17-10-30(34(32,33)15-24(12-26)13-28-14-24)11-21(20(17)7-18)23(31)29-22-9-27-8-16-3-1-2-4-19(16)22/h1-9,21,28H,10-11,13-15H2,(H,29,31)
InChIKeyGXLIAZMEDWVSBX-UHFFFAOYSA-N
MW495.99 g/mol
LogP2.87
Rot. Bonds5

About 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide

6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906216) has the molecular formula C24H22ClN5O3S and a molecular weight of 495.99 g/mol. Its IUPAC name is 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906216
Molecular FormulaC24H22ClN5O3S
Molecular Weight495.99 g/mol
Exact Mass495.11
IUPAC Name6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1
InChIInChI=1S/C24H22ClN5O3S/c25-18-6-5-17-10-30(34(32,33)15-24(12-26)13-28-14-24)11-21(20(17)7-18)23(31)29-22-9-27-8-16-3-1-2-4-19(16)22/h1-9,21,28H,10-11,13-15H2,(H,29,31)
InChIKeyGXLIAZMEDWVSBX-UHFFFAOYSA-N
XLogP2.87
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906216) is 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CNC1.
What is the InChIKey of 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is GXLIAZMEDWVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O3S/c25-18-6-5-17-10-30(34(32,33)15-24(12-26)13-28-14-24)11-21(20(17)7-18)23(31)29-22-9-27-8-16-3-1-2-4-19(16)22/h1-9,21,28H,10-11,13-15H2,(H,29,31).
What are the key properties of 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3-cyanoazetidin-3-yl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).