3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid

C25H27ClN2O3 — CID 11539417

IUPAC3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid
SMILESCc1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c(C(=O)O)n1
InChIInChI=1S/C25H27ClN2O3/c1-14-2-4-19(22(28-14)24(30)31)18-3-5-21(26)20(9-18)23(29)27-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h2-5,9,15-17H,6-8,10-13H2,1H3,(H,27,29)(H,30,31)
InChIKeyWMLBJULNOIUERE-UHFFFAOYSA-N
MW438.96 g/mol
LogP5.35
Rot. Bonds5

About 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid

3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid (PubChem CID 11539417) has the molecular formula C25H27ClN2O3 and a molecular weight of 438.96 g/mol. Its IUPAC name is 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid
PubChem CID11539417
Molecular FormulaC25H27ClN2O3
Molecular Weight438.96 g/mol
Exact Mass438.17
IUPAC Name3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid
SMILESCc1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c(C(=O)O)n1
InChIInChI=1S/C25H27ClN2O3/c1-14-2-4-19(22(28-14)24(30)31)18-3-5-21(26)20(9-18)23(29)27-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h2-5,9,15-17H,6-8,10-13H2,1H3,(H,27,29)(H,30,31)
InChIKeyWMLBJULNOIUERE-UHFFFAOYSA-N
XLogP5.35
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.96
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
2-[2-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]phenoxy]acetic acid
CID 11669656
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
1-[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]-4-hydroxypiperidine-4-carboxylic acid
CID 11548178
tert-butyl 2-[[3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-2-pyridinyl]amino]acetate
CID 69224502
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038
N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
CID 18381510
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide
CID 20670036
3-(1-adamantylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19498248
3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid
CID 11503827

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid (CID 11539417) is 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid is Cc1ccc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c(C(=O)O)n1.
What is the InChIKey of 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid?
The InChIKey is WMLBJULNOIUERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3/c1-14-2-4-19(22(28-14)24(30)31)18-3-5-21(26)20(9-18)23(29)27-13-25-10-15-6-16(11-25)8-17(7-15)12-25/h2-5,9,15-17H,6-8,10-13H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid?
3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid has a molecular weight of 438.96 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 11539417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).