2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid

C20H20N2O3 — CID 177359311

IUPAC2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid
SMILESCC1C[C@]1(C#N)c1nc2cc(C3CCOCC3)ccc2cc1C(=O)O
InChIInChI=1S/C20H20N2O3/c1-12-10-20(12,11-21)18-16(19(23)24)8-15-3-2-14(9-17(15)22-18)13-4-6-25-7-5-13/h2-3,8-9,12-13H,4-7,10H2,1H3,(H,23,24)/t12?,20-/m1/s1
InChIKeyHUDJPWXLODXXHY-VLFLDKFOSA-N
MW336.39 g/mol
LogP3.63
Rot. Bonds3

About 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid

2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid (PubChem CID 177359311) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid
PubChem CID177359311
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid
SMILESCC1C[C@]1(C#N)c1nc2cc(C3CCOCC3)ccc2cc1C(=O)O
InChIInChI=1S/C20H20N2O3/c1-12-10-20(12,11-21)18-16(19(23)24)8-15-3-2-14(9-17(15)22-18)13-4-6-25-7-5-13/h2-3,8-9,12-13H,4-7,10H2,1H3,(H,23,24)/t12?,20-/m1/s1
InChIKeyHUDJPWXLODXXHY-VLFLDKFOSA-N
XLogP3.63
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-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 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid?
The IUPAC name of 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid (CID 177359311) is 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid is CC1C[C@]1(C#N)c1nc2cc(C3CCOCC3)ccc2cc1C(=O)O.
What is the InChIKey of 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid?
The InChIKey is HUDJPWXLODXXHY-VLFLDKFOSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-10-20(12,11-21)18-16(19(23)24)8-15-3-2-14(9-17(15)22-18)13-4-6-25-7-5-13/h2-3,8-9,12-13H,4-7,10H2,1H3,(H,23,24)/t12?,20-/m1/s1.
What are the key properties of 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid?
2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-cyano-2-methylcyclopropyl]-7-(oxan-4-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 177359311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).