ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

C19H26N4O3 — CID 97378725

IUPACethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESC=CCN1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1
InChIInChI=1S/C19H26N4O3/c1-3-9-22-12-15-13-23(17(24)16-11-20-7-8-21-16)10-5-6-19(15,14-22)18(25)26-4-2/h3,7-8,11,15H,1,4-6,9-10,12-14H2,2H3/t15-,19+/m1/s1
InChIKeyFDYFIPYQINZOQK-BEFAXECRSA-N
MW358.44 g/mol
LogP1.38
Rot. Bonds5

About ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate

ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378725) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378725
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Nameethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESC=CCN1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1
InChIInChI=1S/C19H26N4O3/c1-3-9-22-12-15-13-23(17(24)16-11-20-7-8-21-16)10-5-6-19(15,14-22)18(25)26-4-2/h3,7-8,11,15H,1,4-6,9-10,12-14H2,2H3/t15-,19+/m1/s1
InChIKeyFDYFIPYQINZOQK-BEFAXECRSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378725) is ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is C=CCN1C[C@@H]2CN(C(=O)c3cnccn3)CCC[C@]2(C(=O)OCC)C1.
What is the InChIKey of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is FDYFIPYQINZOQK-BEFAXECRSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-3-9-22-12-15-13-23(17(24)16-11-20-7-8-21-16)10-5-6-19(15,14-22)18(25)26-4-2/h3,7-8,11,15H,1,4-6,9-10,12-14H2,2H3/t15-,19+/m1/s1.
What are the key properties of ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-prop-2-enyl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).