ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate

C15H19N3O3 — CID 103269869

IUPACethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCC3C(=O)NCC32)nc1
InChIInChI=1S/C15H19N3O3/c1-2-21-15(20)10-5-6-13(16-8-10)18-7-3-4-11-12(18)9-17-14(11)19/h5-6,8,11-12H,2-4,7,9H2,1H3,(H,17,19)
InChIKeyPNEBENOXLGFTKG-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.97
Rot. Bonds3

About ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate

ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate (PubChem CID 103269869) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate
PubChem CID103269869
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCCC3C(=O)NCC32)nc1
InChIInChI=1S/C15H19N3O3/c1-2-21-15(20)10-5-6-13(16-8-10)18-7-3-4-11-12(18)9-17-14(11)19/h5-6,8,11-12H,2-4,7,9H2,1H3,(H,17,19)
InChIKeyPNEBENOXLGFTKG-UHFFFAOYSA-N
XLogP0.97
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(1-hydroxyethyl)-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196795
2-[1-(5-ethoxycarbonyl-2-pyridinyl)pyrrolidin-2-yl]acetic acid
CID 61370312
ethyl 6-(2-ethylpiperidin-1-yl)pyridine-3-carboxylate
CID 103613521
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
(4aR,7aS)-1-(5-bromo-6-methyl-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 100684320
5-amino-6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylic acid
CID 103197775
ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 32799778
1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198671
ethyl 6-[4-(cyclopentylmethyl)-3-oxopiperazin-1-yl]pyridine-3-carboxylate
CID 133390714
ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
CID 102683581
1-(5-amino-1,3-thiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194526
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate (CID 103269869) is ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCCC3C(=O)NCC32)nc1.
What is the InChIKey of ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate?
The InChIKey is PNEBENOXLGFTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-21-15(20)10-5-6-13(16-8-10)18-7-3-4-11-12(18)9-17-14(11)19/h5-6,8,11-12H,2-4,7,9H2,1H3,(H,17,19).
What are the key properties of ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate?
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 103269869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).