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

C19H28N2O3 — CID 135090676

IUPAC(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
SMILESCCOc1ccccc1NC(=O)N1C[C@H]2CCC[C@](O)(CC)[C@H]2C1
InChIInChI=1S/C19H28N2O3/c1-3-19(23)11-7-8-14-12-21(13-15(14)19)18(22)20-16-9-5-6-10-17(16)24-4-2/h5-6,9-10,14-15,23H,3-4,7-8,11-13H2,1-2H3,(H,20,22)/t14-,15+,19-/m1/s1
InChIKeyMNEALAYNKQZZBP-ZRGWGRIASA-N
MW332.44 g/mol
LogP3.49
Rot. Bonds4

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

(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide (PubChem CID 135090676) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
PubChem CID135090676
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
SMILESCCOc1ccccc1NC(=O)N1C[C@H]2CCC[C@](O)(CC)[C@H]2C1
InChIInChI=1S/C19H28N2O3/c1-3-19(23)11-7-8-14-12-21(13-15(14)19)18(22)20-16-9-5-6-10-17(16)24-4-2/h5-6,9-10,14-15,23H,3-4,7-8,11-13H2,1-2H3,(H,20,22)/t14-,15+,19-/m1/s1
InChIKeyMNEALAYNKQZZBP-ZRGWGRIASA-N
XLogP3.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,7R,7aR)-7-ethyl-N-(2-ethylphenyl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide
CID 135114615
(4aS,8aS)-N-(2-ethoxyphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944761
(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
(3S)-3-cyano-N-(2-ethoxyphenyl)piperidine-1-carboxamide
CID 97436786
N-(2-ethoxyphenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 90584758
4-cyclopropylidene-N-(2-ethoxyphenyl)piperidine-1-carboxamide
CID 121187160
N-(2-ethoxyphenyl)-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
CID 91916489
N-(2-ethoxyphenyl)-4-formylpiperazine-1-carboxamide
CID 108988617
N-(2-methoxyphenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680601
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N-(2-ethoxyphenyl)-1-oxa-4-thia-8-azaspiro[4.5]decane-8-carboxamide
CID 90510786

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The IUPAC name of (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide (CID 135090676) is (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide.
What is the SMILES notation for (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The canonical SMILES for (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide is CCOc1ccccc1NC(=O)N1C[C@H]2CCC[C@](O)(CC)[C@H]2C1.
What is the InChIKey of (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
The InChIKey is MNEALAYNKQZZBP-ZRGWGRIASA-N. The full InChI is InChI=1S/C19H28N2O3/c1-3-19(23)11-7-8-14-12-21(13-15(14)19)18(22)20-16-9-5-6-10-17(16)24-4-2/h5-6,9-10,14-15,23H,3-4,7-8,11-13H2,1-2H3,(H,20,22)/t14-,15+,19-/m1/s1.
What are the key properties of (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide?
(3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide has a molecular weight of 332.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-N-(2-ethoxyphenyl)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxamide is sourced from PubChem (CID 135090676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).