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

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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).