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

C20H31N5O3 — CID 97378688

IUPACethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-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(CCN(C)C)C2
InChIInChI=1S/C20H31N5O3/c1-4-28-19(27)20-6-5-9-25(18(26)17-12-21-7-8-22-17)14-16(20)13-24(15-20)11-10-23(2)3/h7-8,12,16H,4-6,9-11,13-15H2,1-3H3/t16-,20+/m1/s1
InChIKeyFJPJRDUPJJGHCP-UZLBHIALSA-N
MW389.50 g/mol
LogP0.76
Rot. Bonds6

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

ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97378688) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97378688
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nameethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-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(CCN(C)C)C2
InChIInChI=1S/C20H31N5O3/c1-4-28-19(27)20-6-5-9-25(18(26)17-12-21-7-8-22-17)14-16(20)13-24(15-20)11-10-23(2)3/h7-8,12,16H,4-6,9-11,13-15H2,1-3H3/t16-,20+/m1/s1
InChIKeyFJPJRDUPJJGHCP-UZLBHIALSA-N
XLogP0.76
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97378688) is ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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(CCN(C)C)C2.
What is the InChIKey of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is FJPJRDUPJJGHCP-UZLBHIALSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-4-28-19(27)20-6-5-9-25(18(26)17-12-21-7-8-22-17)14-16(20)13-24(15-20)11-10-23(2)3/h7-8,12,16H,4-6,9-11,13-15H2,1-3H3/t16-,20+/m1/s1.
What are the key properties of ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-2-[2-(dimethylamino)ethyl]-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97378688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).