ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid

C23H29N3O4 — CID 155940147

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid
SMILESCCOC(=O)[C@@H]1[C@H]2CN(Cc3cnn(-c4ccccc4)c3)C[C@@H]2C=C[C@@H]1C.O=CO
InChIInChI=1S/C22H27N3O2.CH2O2/c1-3-27-22(26)21-16(2)9-10-18-14-24(15-20(18)21)12-17-11-23-25(13-17)19-7-5-4-6-8-19;2-1-3/h4-11,13,16,18,20-21H,3,12,14-15H2,1-2H3;1H,(H,2,3)/t16-,18-,20-,21-;/m0./s1
InChIKeyJQWNEZHUXXRECB-IHGVTHECSA-N
MW411.50 g/mol
LogP3.01
Rot. Bonds5

About ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid

ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid (PubChem CID 155940147) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid
PubChem CID155940147
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid
SMILESCCOC(=O)[C@@H]1[C@H]2CN(Cc3cnn(-c4ccccc4)c3)C[C@@H]2C=C[C@@H]1C.O=CO
InChIInChI=1S/C22H27N3O2.CH2O2/c1-3-27-22(26)21-16(2)9-10-18-14-24(15-20(18)21)12-17-11-23-25(13-17)19-7-5-4-6-8-19;2-1-3/h4-11,13,16,18,20-21H,3,12,14-15H2,1-2H3;1H,(H,2,3)/t16-,18-,20-,21-;/m0./s1
InChIKeyJQWNEZHUXXRECB-IHGVTHECSA-N
XLogP3.01
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154563891
(1R,5S)-N-[(1-methylpyrazol-4-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56912386
ethyl (3aR,4R,5S,7aR)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154818122
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 1-[2-(1-phenylpyrazol-4-yl)acetyl]piperidine-4-carboxylate
CID 31763477
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942837
ethyl (3aR,4R,5S,7aR)-2-[(8-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155919294
ethyl (3aR,4R,5S,7aR)-2-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154816229
ethyl 2-[(3aS,4S,5S,7aR)-4-ethoxycarbonyl-5-methyl-1,3,3a,4,5,7a-hexahydroisoindol-2-yl]-1,3-oxazole-4-carboxylate
CID 154822713

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid?
The IUPAC name of 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) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid is CCOC(=O)[C@@H]1[C@H]2CN(Cc3cnn(-c4ccccc4)c3)C[C@@H]2C=C[C@@H]1C.O=CO.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid?
The InChIKey is JQWNEZHUXXRECB-IHGVTHECSA-N. The full InChI is InChI=1S/C22H27N3O2.CH2O2/c1-3-27-22(26)21-16(2)9-10-18-14-24(15-20(18)21)12-17-11-23-25(13-17)19-7-5-4-6-8-19;2-1-3/h4-11,13,16,18,20-21H,3,12,14-15H2,1-2H3;1H,(H,2,3)/t16-,18-,20-,21-;/m0./s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid has a molecular weight of 411.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[(1-phenylpyrazol-4-yl)methyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate;formic acid is sourced from PubChem (CID 155940147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).