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

C17H26N4O4 — CID 97386665

IUPAC(3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H26N4O4/c1-24-7-6-20-9-13-10-21(14-8-15(25-2)19-12-18-14)5-3-4-17(13,11-20)16(22)23/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,23)/t13-,17+/m1/s1
InChIKeyPIAXXMBRZMJYGN-DYVFJYSZSA-N
MW350.42 g/mol
LogP0.73
Rot. Bonds6

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

(3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 97386665) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3aR,8aR)-2-(2-methoxyethyl)-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,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID97386665
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name(3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C17H26N4O4/c1-24-7-6-20-9-13-10-21(14-8-15(25-2)19-12-18-14)5-3-4-17(13,11-20)16(22)23/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,23)/t13-,17+/m1/s1
InChIKeyPIAXXMBRZMJYGN-DYVFJYSZSA-N
XLogP0.73
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-(2-methoxyethyl)-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,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 97386665) is (3aR,8aR)-2-(2-methoxyethyl)-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,8aR)-2-(2-methoxyethyl)-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,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is COCCN1C[C@@H]2CN(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is PIAXXMBRZMJYGN-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-24-7-6-20-9-13-10-21(14-8-15(25-2)19-12-18-14)5-3-4-17(13,11-20)16(22)23/h8,12-13H,3-7,9-11H2,1-2H3,(H,22,23)/t13-,17+/m1/s1.
What are the key properties of (3aR,8aR)-2-(2-methoxyethyl)-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aR,8aR)-2-(2-methoxyethyl)-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 350.42 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-(2-methoxyethyl)-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 97386665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).