(1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C18H21N3O3 — CID 146044355

IUPAC(1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cnn2cc(C)ccc12
InChIInChI=1S/C18H21N3O3/c1-3-18(17(23)24)8-12-5-7-15(18)21(12)16(22)13-9-19-20-10-11(2)4-6-14(13)20/h4,6,9-10,12,15H,3,5,7-8H2,1-2H3,(H,23,24)/t12-,15+,18+/m0/s1
InChIKeyZUQIPVXIGDIMNL-WBHUJUFNSA-N
MW327.38 g/mol
LogP2.50
Rot. Bonds3

About (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146044355) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146044355
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name(1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cnn2cc(C)ccc12
InChIInChI=1S/C18H21N3O3/c1-3-18(17(23)24)8-12-5-7-15(18)21(12)16(22)13-9-19-20-10-11(2)4-6-14(13)20/h4,6,9-10,12,15H,3,5,7-8H2,1-2H3,(H,23,24)/t12-,15+,18+/m0/s1
InChIKeyZUQIPVXIGDIMNL-WBHUJUFNSA-N
XLogP2.50
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146044355) is (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cnn2cc(C)ccc12.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZUQIPVXIGDIMNL-WBHUJUFNSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-18(17(23)24)8-12-5-7-15(18)21(12)16(22)13-9-19-20-10-11(2)4-6-14(13)20/h4,6,9-10,12,15H,3,5,7-8H2,1-2H3,(H,23,24)/t12-,15+,18+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146044355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).