ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C19H24N2O3 — CID 154568532

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H24N2O3/c1-3-24-19(23)18-13(2)6-7-15-11-21(12-16(15)18)17(22)9-14-5-4-8-20-10-14/h4-8,10,13,15-16,18H,3,9,11-12H2,1-2H3/t13-,15-,16-,18-/m0/s1
InChIKeyARTLPLUVFBIQDG-MBGYTDRXSA-N
MW328.41 g/mol
LogP2.08
Rot. Bonds4

About ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154568532) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154568532
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C19H24N2O3/c1-3-24-19(23)18-13(2)6-7-15-11-21(12-16(15)18)17(22)9-14-5-4-8-20-10-14/h4-8,10,13,15-16,18H,3,9,11-12H2,1-2H3/t13-,15-,16-,18-/m0/s1
InChIKeyARTLPLUVFBIQDG-MBGYTDRXSA-N
XLogP2.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154565392
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154567833
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-phenyl-1,3-thiazole-4-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154566314
ethyl (3aS,4S,5S,7aR)-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155499597
ethyl (3aS,4S,5S,7aR)-2-(4-methoxyquinoline-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564210
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155497728
1-(4-amino-3-methylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 79879332
N-[(3S,4R)-4-cyclopropyl-1-(2-pyridin-3-ylacetyl)pyrrolidin-3-yl]methanesulfonamide
CID 133109861
ethyl (3aS,4S,5S,7aR)-2-[(4-methoxy-2-methylphenyl)carbamoyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564864
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 112630744
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid
CID 155940147
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(tetrazol-1-yl)-1H-pyrazole-5-carbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155508784

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154568532) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)Cc3cccnc3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is ARTLPLUVFBIQDG-MBGYTDRXSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-24-19(23)18-13(2)6-7-15-11-21(12-16(15)18)17(22)9-14-5-4-8-20-10-14/h4-8,10,13,15-16,18H,3,9,11-12H2,1-2H3/t13-,15-,16-,18-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-pyridin-3-ylacetyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154568532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).