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

C19H28N4O3 — CID 97378657

IUPACethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(C(C)C)C2
InChIInChI=1S/C19H28N4O3/c1-4-26-18(25)19-6-5-9-22(17(24)16-10-20-7-8-21-16)11-15(19)12-23(13-19)14(2)3/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3/t15-,19-/m0/s1
InChIKeyFNUGDKAHCHKFNE-KXBFYZLASA-N
MW360.46 g/mol
LogP1.60
Rot. Bonds4

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

ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378657) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-propan-2-yl-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-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378657
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Nameethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
SMILESCCOC(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(C(C)C)C2
InChIInChI=1S/C19H28N4O3/c1-4-26-18(25)19-6-5-9-22(17(24)16-10-20-7-8-21-16)11-15(19)12-23(13-19)14(2)3/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3/t15-,19-/m0/s1
InChIKeyFNUGDKAHCHKFNE-KXBFYZLASA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,8aR)-2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378657) is ethyl (3aR,8aR)-2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is CCOC(=O)[C@]12CCCN(C(=O)c3cnccn3)C[C@H]1CN(C(C)C)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is FNUGDKAHCHKFNE-KXBFYZLASA-N. The full InChI is InChI=1S/C19H28N4O3/c1-4-26-18(25)19-6-5-9-22(17(24)16-10-20-7-8-21-16)11-15(19)12-23(13-19)14(2)3/h7-8,10,14-15H,4-6,9,11-13H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-propan-2-yl-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).