ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C22H30N4O3 — CID 155497728

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C3CCN(C(=O)c4cnccn4)CC3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H30N4O3/c1-3-29-22(28)20-15(2)4-5-16-13-26(14-18(16)20)17-6-10-25(11-7-17)21(27)19-12-23-8-9-24-19/h4-5,8-9,12,15-18,20H,3,6-7,10-11,13-14H2,1-2H3/t15-,16-,18-,20-/m0/s1
InChIKeyHLDXUMLIRHGVOM-DUPRYPCISA-N
MW398.51 g/mol
LogP2.01
Rot. Bonds4

About ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 155497728) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID155497728
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C3CCN(C(=O)c4cnccn4)CC3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C22H30N4O3/c1-3-29-22(28)20-15(2)4-5-16-13-26(14-18(16)20)17-6-10-25(11-7-17)21(27)19-12-23-8-9-24-19/h4-5,8-9,12,15-18,20H,3,6-7,10-11,13-14H2,1-2H3/t15-,16-,18-,20-/m0/s1
InChIKeyHLDXUMLIRHGVOM-DUPRYPCISA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate with MolForge

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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)-2-(5-methoxycarbonylpyrazin-2-yl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154819008
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
[4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 56755933
ethyl (3aS,4S,5S,7aR)-2-(4-methoxyquinoline-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154564210
[4-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 126436258
ethyl 1-(5-chloropyrazine-2-carbonyl)piperidine-4-carboxylate
CID 103803169
(3-ethyl-4-hydroxypyrrolidin-1-yl)-pyrazin-2-ylmethanone
CID 136518326
(3-aminopyrrolidin-1-yl)-pyrazin-2-ylmethanone;hydrochloride
CID 71644274
(4-propan-2-yloxypiperidin-1-yl)-pyrazin-2-ylmethanone
CID 110744031
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(phenylcarbamoyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154563891

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of 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) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C3CCN(C(=O)c4cnccn4)CC3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is HLDXUMLIRHGVOM-DUPRYPCISA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-29-22(28)20-15(2)4-5-16-13-26(14-18(16)20)17-6-10-25(11-7-17)21(27)19-12-23-8-9-24-19/h4-5,8-9,12,15-18,20H,3,6-7,10-11,13-14H2,1-2H3/t15-,16-,18-,20-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 398.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 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-(pyrazine-2-carbonyl)piperidin-4-yl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 155497728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).