cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C18H16N4O3 — CID 140921119

IUPACcis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1COC(=O)N1c1ccc2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C18H16N4O3/c1-10-9-25-18(24)22(10)14-3-2-11-8-20-16(6-12(11)4-14)21-17(23)15-5-13(15)7-19/h2-4,6,8,10,13,15H,5,9H2,1H3,(H,20,21,23)/t10-,13-,15+/m0/s1
InChIKeyVVMYIDFYOYDYRA-VZJVUDMVSA-N
MW336.35 g/mol
LogP2.68
Rot. Bonds3

About cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide

cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 140921119) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID140921119
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Namecis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1COC(=O)N1c1ccc2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1
InChIInChI=1S/C18H16N4O3/c1-10-9-25-18(24)22(10)14-3-2-11-8-20-16(6-12(11)4-14)21-17(23)15-5-13(15)7-19/h2-4,6,8,10,13,15H,5,9H2,1H3,(H,20,21,23)/t10-,13-,15+/m0/s1
InChIKeyVVMYIDFYOYDYRA-VZJVUDMVSA-N
XLogP2.68
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

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-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921526
N-[8-amino-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342672
trans-(1R,2R)-N-[8-chloro-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 142448167
cis-(1S,2S)-N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 157437599
cis-(1S,2S)-2-fluoro-N-[7-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128114
tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate
CID 135343211
cis-(1R,2R)-N-[8-amino-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-[(methylideneamino)methyl]cyclopropane-1-carboxamide
CID 142447870
cis-(1S,2S)-N-[8-amino-6-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921474
cis-(1S,2S)-N-[8-amino-6-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161414235
4-methyl-3-(2-methylquinazolin-7-yl)-1,3-oxazolidin-2-one
CID 162747781
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)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 140921119) is cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide is C[C@H]1COC(=O)N1c1ccc2cnc(NC(=O)[C@@H]3C[C@H]3C#N)cc2c1.
What is the InChIKey of cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is VVMYIDFYOYDYRA-VZJVUDMVSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-10-9-25-18(24)22(10)14-3-2-11-8-20-16(6-12(11)4-14)21-17(23)15-5-13(15)7-19/h2-4,6,8,10,13,15H,5,9H2,1H3,(H,20,21,23)/t10-,13-,15+/m0/s1.
What are the key properties of cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 336.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-cyano-N-[6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 140921119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).