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

C16H24N4O3 — CID 98777288

IUPAC(3aR,8aR)-2-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCCN1C[C@@H]2CN(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H24N4O3/c1-3-19-8-12-9-20(13-7-14(23-2)18-11-17-13)6-4-5-16(12,10-19)15(21)22/h7,11-12H,3-6,8-10H2,1-2H3,(H,21,22)/t12-,16+/m1/s1
InChIKeyBTSMRWLPNHDEJE-WBMJQRKESA-N
MW320.39 g/mol
LogP1.11
Rot. Bonds4

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

(3aR,8aR)-2-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 98777288) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3aR,8aR)-2-ethyl-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-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID98777288
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name(3aR,8aR)-2-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCCN1C[C@@H]2CN(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H24N4O3/c1-3-19-8-12-9-20(13-7-14(23-2)18-11-17-13)6-4-5-16(12,10-19)15(21)22/h7,11-12H,3-6,8-10H2,1-2H3,(H,21,22)/t12-,16+/m1/s1
InChIKeyBTSMRWLPNHDEJE-WBMJQRKESA-N
XLogP1.11
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,8aR)-2-ethyl-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,8aR)-2-ethyl-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-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 98777288) is (3aR,8aR)-2-ethyl-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-ethyl-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-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is CCN1C[C@@H]2CN(c3cc(OC)ncn3)CCC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,8aR)-2-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is BTSMRWLPNHDEJE-WBMJQRKESA-N. The full InChI is InChI=1S/C16H24N4O3/c1-3-19-8-12-9-20(13-7-14(23-2)18-11-17-13)6-4-5-16(12,10-19)15(21)22/h7,11-12H,3-6,8-10H2,1-2H3,(H,21,22)/t12-,16+/m1/s1.
What are the key properties of (3aR,8aR)-2-ethyl-5-(6-methoxypyrimidin-4-yl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aR,8aR)-2-ethyl-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 320.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2-ethyl-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 98777288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).