(3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C16H22N4O4 — CID 124804121

IUPAC(3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOc1cc(N2CCC[C@@]3(C(=O)O)CN(C(C)=O)C[C@H]3C2)ncn1
InChIInChI=1S/C16H22N4O4/c1-11(21)20-8-12-7-19(13-6-14(24-2)18-10-17-13)5-3-4-16(12,9-20)15(22)23/h6,10,12H,3-5,7-9H2,1-2H3,(H,22,23)/t12-,16-/m1/s1
InChIKeyYHXQHCRYUNQGCI-MLGOLLRUSA-N
MW334.38 g/mol
LogP0.63
Rot. Bonds3

About (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 124804121) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID124804121
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOc1cc(N2CCC[C@@]3(C(=O)O)CN(C(C)=O)C[C@H]3C2)ncn1
InChIInChI=1S/C16H22N4O4/c1-11(21)20-8-12-7-19(13-6-14(24-2)18-10-17-13)5-3-4-16(12,9-20)15(22)23/h6,10,12H,3-5,7-9H2,1-2H3,(H,22,23)/t12-,16-/m1/s1
InChIKeyYHXQHCRYUNQGCI-MLGOLLRUSA-N
XLogP0.63
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 124804121) is (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is COc1cc(N2CCC[C@@]3(C(=O)O)CN(C(C)=O)C[C@H]3C2)ncn1.
What is the InChIKey of (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is YHXQHCRYUNQGCI-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-11(21)20-8-12-7-19(13-6-14(24-2)18-10-17-13)5-3-4-16(12,9-20)15(22)23/h6,10,12H,3-5,7-9H2,1-2H3,(H,22,23)/t12-,16-/m1/s1.
What are the key properties of (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-2-acetyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 124804121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).