1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone

C18H25N3O4 — CID 171143665

IUPAC1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCOCC12CCN(C(=O)c3ccc(OC)nc3)CC1CN(C(C)=O)C2
InChIInChI=1S/C18H25N3O4/c1-13(22)21-10-15-9-20(7-6-18(15,11-21)12-24-2)17(23)14-4-5-16(25-3)19-8-14/h4-5,8,15H,6-7,9-12H2,1-3H3
InChIKeyBFEDVSOOOAWJQU-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.05
Rot. Bonds4

About 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone

1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone (PubChem CID 171143665) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
PubChem CID171143665
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone
SMILESCOCC12CCN(C(=O)c3ccc(OC)nc3)CC1CN(C(C)=O)C2
InChIInChI=1S/C18H25N3O4/c1-13(22)21-10-15-9-20(7-6-18(15,11-21)12-24-2)17(23)14-4-5-16(25-3)19-8-14/h4-5,8,15H,6-7,9-12H2,1-3H3
InChIKeyBFEDVSOOOAWJQU-UHFFFAOYSA-N
XLogP1.05
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone 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 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The IUPAC name of 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone (CID 171143665) is 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone is COCC12CCN(C(=O)c3ccc(OC)nc3)CC1CN(C(C)=O)C2.
What is the InChIKey of 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
The InChIKey is BFEDVSOOOAWJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13(22)21-10-15-9-20(7-6-18(15,11-21)12-24-2)17(23)14-4-5-16(25-3)19-8-14/h4-5,8,15H,6-7,9-12H2,1-3H3.
What are the key properties of 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone?
1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone has a molecular weight of 347.42 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7a-(methoxymethyl)-5-(6-methoxypyridine-3-carbonyl)-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]ethanone is sourced from PubChem (CID 171143665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).