3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide

C16H21NO3 — CID 24680936

IUPAC3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
SMILESCCC(CC)NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H21NO3/c1-4-12(5-2)17-15(19)16(3)10-11-8-6-7-9-13(11)14(18)20-16/h6-9,12H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyXRPOGZUNBYOZOV-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.46
Rot. Bonds4

About 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide

3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide (PubChem CID 24680936) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
PubChem CID24680936
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide
SMILESCCC(CC)NC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C16H21NO3/c1-4-12(5-2)17-15(19)16(3)10-11-8-6-7-9-13(11)14(18)20-16/h6-9,12H,4-5,10H2,1-3H3,(H,17,19)
InChIKeyXRPOGZUNBYOZOV-UHFFFAOYSA-N
XLogP2.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2S,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 97068877
(3S)-N-(2-ethylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 944283
N-[2-(dimethylamino)-2-phenylethyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 78791573
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
3-methyl-1-oxo-N-[4-(4-propan-2-yloxyphenyl)butan-2-yl]-4H-isochromene-3-carboxamide
CID 55890949
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556934
3-methyl-N-[4-(3-methylbutanoylamino)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 134039899
ethyl 3-(3-methoxyphenyl)-3-[(3-methyl-1-oxo-4H-isochromene-3-carbonyl)amino]propanoate
CID 55876680
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3R)-N-(2-fluorophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 829970
(3S)-3-methyl-1-oxo-N-[(E)-pent-3-enyl]-4H-isochromene-3-carboxamide
CID 95627890

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide?
The IUPAC name of 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide (CID 24680936) is 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide.
What is the SMILES notation for 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide?
The canonical SMILES for 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide is CCC(CC)NC(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide?
The InChIKey is XRPOGZUNBYOZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-12(5-2)17-15(19)16(3)10-11-8-6-7-9-13(11)14(18)20-16/h6-9,12H,4-5,10H2,1-3H3,(H,17,19).
What are the key properties of 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide?
3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-oxo-N-pentan-3-yl-4H-isochromene-3-carboxamide is sourced from PubChem (CID 24680936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).