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

C14H16ClN3O3 — CID 138386904

IUPAC6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid
SMILESCN1CC[C@@H]2CN(c3ncc(C(=O)O)cc3Cl)C[C@@H]2C1=O
InChIInChI=1S/C14H16ClN3O3/c1-17-3-2-8-6-18(7-10(8)13(17)19)12-11(15)4-9(5-16-12)14(20)21/h4-5,8,10H,2-3,6-7H2,1H3,(H,20,21)/t8-,10+/m1/s1
InChIKeyRMALZCAIYINKPA-SCZZXKLOSA-N
MW309.75 g/mol
LogP1.35
Rot. Bonds2

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

6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid (PubChem CID 138386904) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid
PubChem CID138386904
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid
SMILESCN1CC[C@@H]2CN(c3ncc(C(=O)O)cc3Cl)C[C@@H]2C1=O
InChIInChI=1S/C14H16ClN3O3/c1-17-3-2-8-6-18(7-10(8)13(17)19)12-11(15)4-9(5-16-12)14(20)21/h4-5,8,10H,2-3,6-7H2,1H3,(H,20,21)/t8-,10+/m1/s1
InChIKeyRMALZCAIYINKPA-SCZZXKLOSA-N
XLogP1.35
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid?
The IUPAC name of 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid (CID 138386904) is 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid is CN1CC[C@@H]2CN(c3ncc(C(=O)O)cc3Cl)C[C@@H]2C1=O.
What is the InChIKey of 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid?
The InChIKey is RMALZCAIYINKPA-SCZZXKLOSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-17-3-2-8-6-18(7-10(8)13(17)19)12-11(15)4-9(5-16-12)14(20)21/h4-5,8,10H,2-3,6-7H2,1H3,(H,20,21)/t8-,10+/m1/s1.
What are the key properties of 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid?
6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-5-chloropyridine-3-carboxylic acid is sourced from PubChem (CID 138386904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).