(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide

C19H28N2O2 — CID 135114615

IUPAC(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
SMILESCCc1ccccc1NC(=O)N1C[C@H]2CCC[C@](O)(CC)[C@H]2C1
InChIInChI=1S/C19H28N2O2/c1-3-14-8-5-6-10-17(14)20-18(22)21-12-15-9-7-11-19(23,4-2)16(15)13-21/h5-6,8,10,15-16,23H,3-4,7,9,11-13H2,1-2H3,(H,20,22)/t15-,16+,19-/m1/s1
InChIKeyBSZVGVXKMBERCA-JTDSTZFVSA-N
MW316.44 g/mol
LogP3.65
Rot. Bonds3

About (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide

(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide (PubChem CID 135114615) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
PubChem CID135114615
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
SMILESCCc1ccccc1NC(=O)N1C[C@H]2CCC[C@](O)(CC)[C@H]2C1
InChIInChI=1S/C19H28N2O2/c1-3-14-8-5-6-10-17(14)20-18(22)21-12-15-9-7-11-19(23,4-2)16(15)13-21/h5-6,8,10,15-16,23H,3-4,7,9,11-13H2,1-2H3,(H,20,22)/t15-,16+,19-/m1/s1
InChIKeyBSZVGVXKMBERCA-JTDSTZFVSA-N
XLogP3.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135090676
(3aS,7R,7aR)-N-(2,4-dichlorophenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135093201
(3aS,7R,7aR)-N-(4-chloro-2-methylphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135108794
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
3-ethyl-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 86987456
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533
2-[1-[(2-ethylphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682828
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 162632603
(4aS,8aR)-N-(2-benzylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 95284375
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 162633173
N-(2-ethylphenyl)-2-(pyrrolidine-1-carbonyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 134076802

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The IUPAC name of (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide (CID 135114615) is (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide.
What is the SMILES notation for (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The canonical SMILES for (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide is CCc1ccccc1NC(=O)N1C[C@H]2CCC[C@](O)(CC)[C@H]2C1.
What is the InChIKey of (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The InChIKey is BSZVGVXKMBERCA-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-3-14-8-5-6-10-17(14)20-18(22)21-12-15-9-7-11-19(23,4-2)16(15)13-21/h5-6,8,10,15-16,23H,3-4,7,9,11-13H2,1-2H3,(H,20,22)/t15-,16+,19-/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide has a molecular weight of 316.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide is sourced from PubChem (CID 135114615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).