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

C15H25N3O2 — CID 103198348

IUPAC1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC1CCC(C(=O)N2CCCC3C(=O)NCC32)CC1N
InChIInChI=1S/C15H25N3O2/c1-9-4-5-10(7-12(9)16)15(20)18-6-2-3-11-13(18)8-17-14(11)19/h9-13H,2-8,16H2,1H3,(H,17,19)
InChIKeyJIKOOAUJEDSKQS-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.49
Rot. Bonds1

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

1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103198348) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103198348
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC1CCC(C(=O)N2CCCC3C(=O)NCC32)CC1N
InChIInChI=1S/C15H25N3O2/c1-9-4-5-10(7-12(9)16)15(20)18-6-2-3-11-13(18)8-17-14(11)19/h9-13H,2-8,16H2,1H3,(H,17,19)
InChIKeyJIKOOAUJEDSKQS-UHFFFAOYSA-N
XLogP0.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-amino-4-methylcyclohexyl)methanone
CID 62781711
1-(5-methylpiperidine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196161
1-(2-methylpiperidine-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196156
(3-amino-4-methylcyclohexyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62781610
1-(pyrrolidine-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195340
1-[(2R)-pyrrolidine-2-carbonyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195313
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
(3R)-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)piperidine-3-carboxylic acid
CID 103197380
1-prop-2-enoyl-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195064
N'-hydroxy-5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboximidamide
CID 103198161
4-methyl-1-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 103197309
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195404

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103198348) is 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC1CCC(C(=O)N2CCCC3C(=O)NCC32)CC1N.
What is the InChIKey of 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is JIKOOAUJEDSKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-9-4-5-10(7-12(9)16)15(20)18-6-2-3-11-13(18)8-17-14(11)19/h9-13H,2-8,16H2,1H3,(H,17,19).
What are the key properties of 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 279.38 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylcyclohexanecarbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103198348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).