(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide

C19H22N2O3 — CID 94811972

IUPAC(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
SMILESCC(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H](C)C=C[C@@H]2C1=O
InChIInChI=1S/C19H22N2O3/c1-11(2)21-18(23)14-10-9-12(3)15(16(14)19(21)24)17(22)20-13-7-5-4-6-8-13/h4-12,14-16H,1-3H3,(H,20,22)/t12-,14+,15-,16+/m1/s1
InChIKeyMFBGRYOMJVTYBV-BVUBDWEXSA-N
MW326.40 g/mol
LogP2.46
Rot. Bonds3

About (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide

(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide (PubChem CID 94811972) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
PubChem CID94811972
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide
SMILESCC(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H](C)C=C[C@@H]2C1=O
InChIInChI=1S/C19H22N2O3/c1-11(2)21-18(23)14-10-9-12(3)15(16(14)19(21)24)17(22)20-13-7-5-4-6-8-13/h4-12,14-16H,1-3H3,(H,20,22)/t12-,14+,15-,16+/m1/s1
InChIKeyMFBGRYOMJVTYBV-BVUBDWEXSA-N
XLogP2.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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2,5-diphenyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
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(3aS,4R,5S,7aR)-2-benzyl-5-methyl-1,3-dioxo-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
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(2S)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methyl-N-phenylpentanamide
CID 27819566
(1S,2S,5R,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylate
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(1S,2S,5S,6S)-6-[(4-methylphenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 11911077
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
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(1R,2S,3S,4S)-3-(phenylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6589422
ethyl (1S,2S,3R)-2-(hydrazinecarbonyl)-3-(phenylcarbamoyl)cyclopropane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The IUPAC name of (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide (CID 94811972) is (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The canonical SMILES for (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide is CC(C)N1C(=O)[C@@H]2[C@H](C(=O)Nc3ccccc3)[C@H](C)C=C[C@@H]2C1=O.
What is the InChIKey of (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
The InChIKey is MFBGRYOMJVTYBV-BVUBDWEXSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-11(2)21-18(23)14-10-9-12(3)15(16(14)19(21)24)17(22)20-13-7-5-4-6-8-13/h4-12,14-16H,1-3H3,(H,20,22)/t12-,14+,15-,16+/m1/s1.
What are the key properties of (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide?
(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-N-phenyl-2-propan-2-yl-3a,4,5,7a-tetrahydroisoindole-4-carboxamide is sourced from PubChem (CID 94811972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).