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

C15H25N3O3 — CID 167833071

IUPAC6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
SMILESNC1CCC(OCC(=O)N2CC3CCC(=O)NC3C2)CC1
InChIInChI=1S/C15H25N3O3/c16-11-2-4-12(5-3-11)21-9-15(20)18-7-10-1-6-14(19)17-13(10)8-18/h10-13H,1-9,16H2,(H,17,19)
InChIKeyGDPDADWVVKZXNM-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.01
Rot. Bonds3

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

6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one (PubChem CID 167833071) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
PubChem CID167833071
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
SMILESNC1CCC(OCC(=O)N2CC3CCC(=O)NC3C2)CC1
InChIInChI=1S/C15H25N3O3/c16-11-2-4-12(5-3-11)21-9-15(20)18-7-10-1-6-14(19)17-13(10)8-18/h10-13H,1-9,16H2,(H,17,19)
InChIKeyGDPDADWVVKZXNM-UHFFFAOYSA-N
XLogP0.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-aminocyclohexyl)oxyacetamide
CID 62806870
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2-(3-aminocyclopentyl)oxy-1-piperidin-1-ylethanone
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1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
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2-(4-aminocyclohexyl)oxy-1-[5-amino-2-(trifluoromethyl)piperidin-1-yl]ethanone
CID 167784422
2-(4-aminocyclohexyl)-1-(4-ethoxypiperidin-1-yl)ethanone
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2-(3-aminocyclopentyl)oxy-1-morpholin-4-ylethanone
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6-[4-(difluoromethyl)thiophene-2-carbonyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one
CID 166296261
N-amino-N'-(2-methoxyethyl)-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 104887804
6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 107033206
[1-(2-piperidin-4-yloxyacetyl)azetidin-3-yl] hypoiodite
CID 156798881
6-(5-oxopyrrolidine-3-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 83193225

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one?
The IUPAC name of 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one (CID 167833071) is 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one.
What is the SMILES notation for 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one?
The canonical SMILES for 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one is NC1CCC(OCC(=O)N2CC3CCC(=O)NC3C2)CC1.
What is the InChIKey of 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one?
The InChIKey is GDPDADWVVKZXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c16-11-2-4-12(5-3-11)21-9-15(20)18-7-10-1-6-14(19)17-13(10)8-18/h10-13H,1-9,16H2,(H,17,19).
What are the key properties of 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one?
6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one has a molecular weight of 295.38 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-aminocyclohexyl)oxyacetyl]-3,4,4a,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-2-one is sourced from PubChem (CID 167833071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).