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

C14H18N4O3 — CID 103197774

IUPACmethyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCCC3C(=O)NCC32)c1N
InChIInChI=1S/C14H18N4O3/c1-21-14(20)9-4-5-16-12(11(9)15)18-6-2-3-8-10(18)7-17-13(8)19/h4-5,8,10H,2-3,6-7,15H2,1H3,(H,17,19)
InChIKeyFYSSTALORDAELE-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.17
Rot. Bonds2

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

methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate (PubChem CID 103197774) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate
PubChem CID103197774
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Namemethyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(N2CCCC3C(=O)NCC32)c1N
InChIInChI=1S/C14H18N4O3/c1-21-14(20)9-4-5-16-12(11(9)15)18-6-2-3-8-10(18)7-17-13(8)19/h4-5,8,10H,2-3,6-7,15H2,1H3,(H,17,19)
InChIKeyFYSSTALORDAELE-UHFFFAOYSA-N
XLogP0.17
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carbothioamide
CID 103196010
1-(6-hydrazinyl-5-methoxypyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198767
1-(5-aminopyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194551
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-3-carboxylate
CID 103269869
1-[4-[(1S)-1-aminoethyl]-2-pyridinyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196421
4-amino-N-methyl-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194519
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
1-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198673
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
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462
1-(3-methoxycarbonyl-2-pyridinyl)-3-methylpiperidine-2-carboxylic acid
CID 107070379
1-[2-(propylamino)pyrimidin-4-yl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198671

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate (CID 103197774) is methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate is COC(=O)c1ccnc(N2CCCC3C(=O)NCC32)c1N.
What is the InChIKey of methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate?
The InChIKey is FYSSTALORDAELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-21-14(20)9-4-5-16-12(11(9)15)18-6-2-3-8-10(18)7-17-13(8)19/h4-5,8,10H,2-3,6-7,15H2,1H3,(H,17,19).
What are the key properties of methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate?
methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pyridine-4-carboxylate is sourced from PubChem (CID 103197774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).