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

C15H21N3O2 — CID 102683581

IUPACethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC3CCCNC3C2)nc1
InChIInChI=1S/C15H21N3O2/c1-2-20-15(19)11-5-6-14(17-8-11)18-9-12-4-3-7-16-13(12)10-18/h5-6,8,12-13,16H,2-4,7,9-10H2,1H3
InChIKeyJEIXAQJWTBFNGA-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.45
Rot. Bonds3

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

ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate (PubChem CID 102683581) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
PubChem CID102683581
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nameethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CC3CCCNC3C2)nc1
InChIInChI=1S/C15H21N3O2/c1-2-20-15(19)11-5-6-14(17-8-11)18-9-12-4-3-7-16-13(12)10-18/h5-6,8,12-13,16H,2-4,7,9-10H2,1H3
InChIKeyJEIXAQJWTBFNGA-UHFFFAOYSA-N
XLogP1.45
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate 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-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxamide
CID 102683347
ethyl 6-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]pyridine-3-carboxylate
CID 43599506
ethyl 6-[4-(5-ethoxycarbonyl-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 32800544
6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide
CID 102683920
ethyl 6-[3-(hydroxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 62371889
ethyl 6-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 115657940
2-[1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79610114
ethyl 6-[(3S)-3-(methanesulfonamido)piperidin-1-yl]pyridine-3-carboxylate
CID 36834270
ethyl 6-(2-cyanomorpholin-4-yl)pyridine-3-carboxylate
CID 78946431
3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoyl-methylamino]propanoic acid
CID 122009647
ethyl 6-[3-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]azetidin-1-yl]pyridine-3-carboxylate;hydroiodide
CID 120972080
3-[[1-(5-ethoxycarbonyl-2-pyridinyl)azetidin-3-yl]carbamoylamino]propanoic acid
CID 122009643

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate (CID 102683581) is ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CC3CCCNC3C2)nc1.
What is the InChIKey of ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate?
The InChIKey is JEIXAQJWTBFNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-2-20-15(19)11-5-6-14(17-8-11)18-9-12-4-3-7-16-13(12)10-18/h5-6,8,12-13,16H,2-4,7,9-10H2,1H3.
What are the key properties of ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate?
ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylate is sourced from PubChem (CID 102683581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).