(3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C22H23NO4 — CID 95577043

IUPAC(3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)C2CC2)cc1
InChIInChI=1S/C22H23NO4/c1-22(13-16-5-3-4-6-18(16)20(24)27-22)21(25)23-19(14-7-8-14)15-9-11-17(26-2)12-10-15/h3-6,9-12,14,19H,7-8,13H2,1-2H3,(H,23,25)/t19-,22-/m0/s1
InChIKeyNBBZLMNMZPOCFX-UGKGYDQZSA-N
MW365.43 g/mol
LogP3.43
Rot. Bonds5

About (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 95577043) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID95577043
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)C2CC2)cc1
InChIInChI=1S/C22H23NO4/c1-22(13-16-5-3-4-6-18(16)20(24)27-22)21(25)23-19(14-7-8-14)15-9-11-17(26-2)12-10-15/h3-6,9-12,14,19H,7-8,13H2,1-2H3,(H,23,25)/t19-,22-/m0/s1
InChIKeyNBBZLMNMZPOCFX-UGKGYDQZSA-N
XLogP3.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 95577043) is (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is COc1ccc([C@@H](NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)C2CC2)cc1.
What is the InChIKey of (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is NBBZLMNMZPOCFX-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(13-16-5-3-4-6-18(16)20(24)27-22)21(25)23-19(14-7-8-14)15-9-11-17(26-2)12-10-15/h3-6,9-12,14,19H,7-8,13H2,1-2H3,(H,23,25)/t19-,22-/m0/s1.
What are the key properties of (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 95577043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).