4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid

C15H18N2O3 — CID 175467597

IUPAC4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
SMILESCC12CCNCC1CN(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C15H18N2O3/c1-15-6-7-16-8-11(15)9-17(14(15)20)12-4-2-10(3-5-12)13(18)19/h2-5,11,16H,6-9H2,1H3,(H,18,19)
InChIKeyAFUXUHICFKVDAF-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.35
Rot. Bonds2

About 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid

4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid (PubChem CID 175467597) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
PubChem CID175467597
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
SMILESCC12CCNCC1CN(c1ccc(C(=O)O)cc1)C2=O
InChIInChI=1S/C15H18N2O3/c1-15-6-7-16-8-11(15)9-17(14(15)20)12-4-2-10(3-5-12)13(18)19/h2-5,11,16H,6-9H2,1H3,(H,18,19)
InChIKeyAFUXUHICFKVDAF-UHFFFAOYSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The IUPAC name of 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid (CID 175467597) is 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid.
What is the SMILES notation for 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The canonical SMILES for 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid is CC12CCNCC1CN(c1ccc(C(=O)O)cc1)C2=O.
What is the InChIKey of 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
The InChIKey is AFUXUHICFKVDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15-6-7-16-8-11(15)9-17(14(15)20)12-4-2-10(3-5-12)13(18)19/h2-5,11,16H,6-9H2,1H3,(H,18,19).
What are the key properties of 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid?
4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 175467597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).