1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid

C25H31ClN2O5 — CID 123455404

IUPAC1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid
SMILESCCC1CCCC(NC(=O)c2cnc(OC)c(OCCc3cccc(Cl)c3)c2)(C(=O)O)CC1
InChIInChI=1S/C25H31ClN2O5/c1-3-17-7-5-11-25(12-9-17,24(30)31)28-22(29)19-15-21(23(32-2)27-16-19)33-13-10-18-6-4-8-20(26)14-18/h4,6,8,14-17H,3,5,7,9-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyJMHXGEPKZRNOBS-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.91
Rot. Bonds9

About 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid

1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid (PubChem CID 123455404) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid
PubChem CID123455404
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Name1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid
SMILESCCC1CCCC(NC(=O)c2cnc(OC)c(OCCc3cccc(Cl)c3)c2)(C(=O)O)CC1
InChIInChI=1S/C25H31ClN2O5/c1-3-17-7-5-11-25(12-9-17,24(30)31)28-22(29)19-15-21(23(32-2)27-16-19)33-13-10-18-6-4-8-20(26)14-18/h4,6,8,14-17H,3,5,7,9-13H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyJMHXGEPKZRNOBS-UHFFFAOYSA-N
XLogP4.91
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-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

Related Compounds

1-[[6-methoxy-5-[2-(3-methylphenyl)ethoxy]pyridine-3-carbonyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168913
N-[4-ethyl-1-(hydroxymethoxymethyl)cyclohexyl]-6-methoxy-5-(2-phenylethoxy)pyridine-3-carboxamide
CID 123222042
4-ethyl-1-[[3-[2-(3-methylphenyl)ethoxy]-4-(oxetan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 67170579
methyl 1-[(5-bromo-6-methoxypyridine-3-carbonyl)amino]-4-ethylcyclohexane-1-carboxylate
CID 67169115
1-[(6-chloropyridine-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 62240588
4-ethyl-1-[(6-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341548
1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67168523
1-[(3-chlorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65392667
2-[[2-bromo-5-[2-(3-chlorophenyl)ethoxy]-4-methoxybenzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076755
1-[[4-(2-methoxyethoxy)-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 67170183
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
methyl 4-hydroxy-1-[[4-methoxy-3-[2-(3-methylphenyl)ethoxy]benzoyl]amino]cycloheptane-1-carboxylate
CID 67170000

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid (CID 123455404) is 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid is CCC1CCCC(NC(=O)c2cnc(OC)c(OCCc3cccc(Cl)c3)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid?
The InChIKey is JMHXGEPKZRNOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-3-17-7-5-11-25(12-9-17,24(30)31)28-22(29)19-15-21(23(32-2)27-16-19)33-13-10-18-6-4-8-20(26)14-18/h4,6,8,14-17H,3,5,7,9-13H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid?
1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid has a molecular weight of 474.99 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-(3-chlorophenyl)ethoxy]-6-methoxypyridine-3-carbonyl]amino]-4-ethylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 123455404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).