cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C18H13ClN4OS — CID 140921484

IUPACcis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cnsc1-c1cc(Cl)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C18H13ClN4OS/c1-9-7-22-25-17(9)11-2-10-5-16(21-8-14(10)15(19)4-11)23-18(24)13-3-12(13)6-20/h2,4-5,7-8,12-13H,3H2,1H3,(H,21,23,24)/t12-,13+/m0/s1
InChIKeyCRLMTOVMGKGLBI-QWHCGFSZSA-N
MW368.85 g/mol
LogP4.42
Rot. Bonds3

About cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 140921484) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID140921484
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Namecis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cnsc1-c1cc(Cl)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C18H13ClN4OS/c1-9-7-22-25-17(9)11-2-10-5-16(21-8-14(10)15(19)4-11)23-18(24)13-3-12(13)6-20/h2,4-5,7-8,12-13H,3H2,1H3,(H,21,23,24)/t12-,13+/m0/s1
InChIKeyCRLMTOVMGKGLBI-QWHCGFSZSA-N
XLogP4.42
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343646
tert-butyl N-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]carbamate
CID 135342432
cis-(1R,2R)-N-[8-chloro-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342639
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786
N-[8-chloro-7-iodo-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342352
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
cis-(1R,2R)-N-[8-chloro-7-cyano-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921661
N-[7-bromo-8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342853
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
tert-butyl N-[2-[[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]amino]propyl]carbamate
CID 135343632
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
CID 135343107

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 140921484) is cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cnsc1-c1cc(Cl)c2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.
What is the InChIKey of cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is CRLMTOVMGKGLBI-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c1-9-7-22-25-17(9)11-2-10-5-16(21-8-14(10)15(19)4-11)23-18(24)13-3-12(13)6-20/h2,4-5,7-8,12-13H,3H2,1H3,(H,21,23,24)/t12-,13+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 368.85 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-chloro-6-(4-methyl-1,2-thiazol-5-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 140921484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).