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

C24H21ClN4O3S — CID 156906151

IUPAC(4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1
InChIInChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1
InChIKeyYAYDSAMHSQCKIM-OAQYLSRUSA-N
MW480.98 g/mol
LogP4.06
Rot. Bonds5

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

(4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (PubChem CID 156906151) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
PubChem CID156906151
Molecular FormulaC24H21ClN4O3S
Molecular Weight480.98 g/mol
Exact Mass480.10
IUPAC Name(4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide
SMILESN#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1
InChIInChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1
InChIKeyYAYDSAMHSQCKIM-OAQYLSRUSA-N
XLogP4.06
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The IUPAC name of (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide (CID 156906151) is (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide.
What is the SMILES notation for (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The canonical SMILES for (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1.
What is the InChIKey of (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
The InChIKey is YAYDSAMHSQCKIM-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1.
What are the key properties of (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide?
(4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide has a molecular weight of 480.98 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-2-[(1-cyanocyclopropyl)methylsulfonyl]-N-isoquinolin-4-yl-3,4-dihydro-1H-isoquinoline-4-carboxamide is sourced from PubChem (CID 156906151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).