1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C13H18N4O — CID 103196187

IUPAC1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ccc(CN2CCCC3C(=O)NCC32)cn1
InChIInChI=1S/C13H18N4O/c14-12-4-3-9(6-15-12)8-17-5-1-2-10-11(17)7-16-13(10)18/h3-4,6,10-11H,1-2,5,7-8H2,(H2,14,15)(H,16,18)
InChIKeyWCIGWQIHOAOXEF-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.37
Rot. Bonds2

About 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103196187) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103196187
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ccc(CN2CCCC3C(=O)NCC32)cn1
InChIInChI=1S/C13H18N4O/c14-12-4-3-9(6-15-12)8-17-5-1-2-10-11(17)7-16-13(10)18/h3-4,6,10-11H,1-2,5,7-8H2,(H2,14,15)(H,16,18)
InChIKeyWCIGWQIHOAOXEF-UHFFFAOYSA-N
XLogP0.37
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

6-((3S,5S)-5-((S)-2-cyanopyrrolidine-1-carbonyl)pyrrolidin-3-ylamino)nicotinonitrile
CID 44400445
3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58863232
N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 3040782
(2S)-1-[(2R)-2-amino-3,3-dicyclohexylpropanoyl]-N-[(6-amino-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 9868633
6-((S)-3-Amino-4-oxo-4-piperidin-1-yl-butylamino)-nicotinonitrile
CID 11289193
3-[4-(4-Pyridin-2-yl-piperazine-1-yl)-butyl]-1,3-dihydro-2H-indol-2-one
CID 11667458
6-[(3R,5S)-5-((S)-2-Cyano-pyrrolidine-1-carbonyl)-pyrrolidin-3-ylamino]-nicotinonitrile
CID 44400450
3,5-Dimethyl-3,5,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),10,12-triene-4,6-dione
CID 44457469
cis-(3,3-difluoropyrrolidin-1-yl)((2S,4S)-4-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)pyrrolidin-2-yl)methanone
CID 44565871
cis-2-(4-((3S,5S)-5-(3,3-difluoropyrrolidine-1-carbonyl)pyrrolidin-3-yl)piperazin-1-yl)nicotinonitrile
CID 44565872
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone
CID 44622417
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-(5-fluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]methanone
CID 44622418

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103196187) is 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1ccc(CN2CCCC3C(=O)NCC32)cn1.
What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WCIGWQIHOAOXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-12-4-3-9(6-15-12)8-17-5-1-2-10-11(17)7-16-13(10)18/h3-4,6,10-11H,1-2,5,7-8H2,(H2,14,15)(H,16,18).
What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 246.31 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103196187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).