2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide

C20H24N2O3 — CID 95859443

IUPAC2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)c2cn(C3CC3)c(=O)c3ccccc23)CCO1
InChIInChI=1S/C20H24N2O3/c1-20(2)11-13(9-10-25-20)21-18(23)17-12-22(14-7-8-14)19(24)16-6-4-3-5-15(16)17/h3-6,12-14H,7-11H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyOSEQADPPEVELEI-ZDUSSCGKSA-N
MW340.42 g/mol
LogP3.02
Rot. Bonds3

About 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide

2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 95859443) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide
PubChem CID95859443
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide
SMILESCC1(C)C[C@@H](NC(=O)c2cn(C3CC3)c(=O)c3ccccc23)CCO1
InChIInChI=1S/C20H24N2O3/c1-20(2)11-13(9-10-25-20)21-18(23)17-12-22(14-7-8-14)19(24)16-6-4-3-5-15(16)17/h3-6,12-14H,7-11H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyOSEQADPPEVELEI-ZDUSSCGKSA-N
XLogP3.02
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 96544276
2-(2-aminoethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033529
3-amino-N-(2,2-dimethyloxan-4-yl)-2-methylbenzamide
CID 83027416
N-[(4S)-2,2-dimethyloxan-4-yl]-2-(1-methylindol-3-yl)acetamide
CID 96544646
N-(2,2-dimethyloxan-4-yl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 56763270
5-N-cyclopentyl-3-N-(2,2-dimethyloxan-4-yl)-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
CID 45249695
N-(2,2-dimethyloxan-4-yl)furan-2-carboxamide
CID 115563926
2-amino-N-(2,2-dimethyloxan-4-yl)-5-hydroxybenzamide
CID 107075856
N-(2,2-dimethyloxan-4-yl)-4-hydroxy-2-methylbenzamide
CID 103867319
5-N-cyclooctyl-3-N-[(4R)-2,2-dimethyloxan-4-yl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
CID 42278027
3-chloro-N-(2,2-dimethyloxan-4-yl)pyridine-4-carboxamide
CID 113336639
3-[(2,2-dimethyloxan-4-yl)amino]-2H-isoquinolin-1-one
CID 83029387

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide (CID 95859443) is 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide is CC1(C)C[C@@H](NC(=O)c2cn(C3CC3)c(=O)c3ccccc23)CCO1.
What is the InChIKey of 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is OSEQADPPEVELEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-20(2)11-13(9-10-25-20)21-18(23)17-12-22(14-7-8-14)19(24)16-6-4-3-5-15(16)17/h3-6,12-14H,7-11H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide?
2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(4S)-2,2-dimethyloxan-4-yl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 95859443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).