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

C20H24N6O3 — CID 97403950

IUPACethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-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(c1ncccn1)C2
InChIInChI=1S/C20H24N6O3/c1-2-29-18(28)20-5-3-10-25(17(27)16-11-21-8-9-22-16)12-15(20)13-26(14-20)19-23-6-4-7-24-19/h4,6-9,11,15H,2-3,5,10,12-14H2,1H3/t15-,20-/m0/s1
InChIKeyCZQOYHMSAAKCSO-YWZLYKJASA-N
MW396.45 g/mol
LogP1.19
Rot. Bonds4

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

ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (PubChem CID 97403950) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
PubChem CID97403950
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nameethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-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(c1ncccn1)C2
InChIInChI=1S/C20H24N6O3/c1-2-29-18(28)20-5-3-10-25(17(27)16-11-21-8-9-22-16)12-15(20)13-26(14-20)19-23-6-4-7-24-19/h4,6-9,11,15H,2-3,5,10,12-14H2,1H3/t15-,20-/m0/s1
InChIKeyCZQOYHMSAAKCSO-YWZLYKJASA-N
XLogP1.19
TPSA101.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-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)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The IUPAC name of ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate (CID 97403950) is ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate.
What is the SMILES notation for ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The canonical SMILES for ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-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(c1ncccn1)C2.
What is the InChIKey of ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
The InChIKey is CZQOYHMSAAKCSO-YWZLYKJASA-N. The full InChI is InChI=1S/C20H24N6O3/c1-2-29-18(28)20-5-3-10-25(17(27)16-11-21-8-9-22-16)12-15(20)13-26(14-20)19-23-6-4-7-24-19/h4,6-9,11,15H,2-3,5,10,12-14H2,1H3/t15-,20-/m0/s1.
What are the key properties of ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate?
ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,8aR)-5-(pyrazine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate is sourced from PubChem (CID 97403950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).