(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

C18H24N2O3 — CID 129378263

IUPAC(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCCOc1cc(NC(=O)N2C[C@H]3[C@H](C2)[C@H]2CC[C@H]3O2)ccc1C
InChIInChI=1S/C18H24N2O3/c1-3-22-17-8-12(5-4-11(17)2)19-18(21)20-9-13-14(10-20)16-7-6-15(13)23-16/h4-5,8,13-16H,3,6-7,9-10H2,1-2H3,(H,19,21)/t13-,14-,15+,16+/m0/s1
InChIKeyOVQDDBJRXAFIPG-CAOSSQGBSA-N
MW316.40 g/mol
LogP3.03
Rot. Bonds3

About (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide

(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (PubChem CID 129378263) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
PubChem CID129378263
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
SMILESCCOc1cc(NC(=O)N2C[C@H]3[C@H](C2)[C@H]2CC[C@H]3O2)ccc1C
InChIInChI=1S/C18H24N2O3/c1-3-22-17-8-12(5-4-11(17)2)19-18(21)20-9-13-14(10-20)16-7-6-15(13)23-16/h4-5,8,13-16H,3,6-7,9-10H2,1-2H3,(H,19,21)/t13-,14-,15+,16+/m0/s1
InChIKeyOVQDDBJRXAFIPG-CAOSSQGBSA-N
XLogP3.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide with MolForge

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Related Compounds

1-[(3-ethoxy-4-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122079089
(3aR,4R,7R,7aR)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 100616772
(3aS,4R,7R,7aS)-N-[3-[(2S)-butan-2-yl]oxyphenyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide
CID 129378260
N-(4-ethoxy-3-methylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 84600938
1-[[4-methyl-3-(oxan-4-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085465
N-(4-ethoxy-3-methylphenyl)morpholine-4-carboxamide
CID 47410728
1-(3-ethoxy-4-methylphenyl)-3-(1-methylpiperidin-4-yl)urea
CID 56824217
(3S)-N-(4-ethoxy-3-methylphenyl)-3-(propanoylamino)piperidine-1-carboxamide
CID 95595317
N-(4-ethoxy-3-methylphenyl)-3-(propanoylamino)piperidine-1-carboxamide
CID 56822388
(3R)-N-(4-ethoxy-3-methylphenyl)-3-(propanoylamino)piperidine-1-carboxamide
CID 95595316
N-(3,4-dimethylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 4570981
N-(3-cyano-4-ethoxyphenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 118769323

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The IUPAC name of (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide (CID 129378263) is (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide.
What is the SMILES notation for (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The canonical SMILES for (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is CCOc1cc(NC(=O)N2C[C@H]3[C@H](C2)[C@H]2CC[C@H]3O2)ccc1C.
What is the InChIKey of (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
The InChIKey is OVQDDBJRXAFIPG-CAOSSQGBSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-3-22-17-8-12(5-4-11(17)2)19-18(21)20-9-13-14(10-20)16-7-6-15(13)23-16/h4-5,8,13-16H,3,6-7,9-10H2,1-2H3,(H,19,21)/t13-,14-,15+,16+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide?
(3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-N-(3-ethoxy-4-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxamide is sourced from PubChem (CID 129378263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).