3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid

C28H27ClN2O3 — CID 11503827

IUPAC3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)c1
InChIInChI=1S/C28H27ClN2O3/c29-22-5-7-24-21(4-6-23(31-24)19-2-1-3-20(11-19)27(33)34)25(22)26(32)30-15-28-12-16-8-17(13-28)10-18(9-16)14-28/h1-7,11,16-18H,8-10,12-15H2,(H,30,32)(H,33,34)
InChIKeyVEXQDRCYDJOVGB-UHFFFAOYSA-N
MW474.99 g/mol
LogP6.20
Rot. Bonds5

About 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid

3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid (PubChem CID 11503827) has the molecular formula C28H27ClN2O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid
PubChem CID11503827
Molecular FormulaC28H27ClN2O3
Molecular Weight474.99 g/mol
Exact Mass474.17
IUPAC Name3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)c1
InChIInChI=1S/C28H27ClN2O3/c29-22-5-7-24-21(4-6-23(31-24)19-2-1-3-20(11-19)27(33)34)25(22)26(32)30-15-28-12-16-8-17(13-28)10-18(9-16)14-28/h1-7,11,16-18H,8-10,12-15H2,(H,30,32)(H,33,34)
InChIKeyVEXQDRCYDJOVGB-UHFFFAOYSA-N
XLogP6.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid?
The IUPAC name of 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid (CID 11503827) is 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)c1.
What is the InChIKey of 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid?
The InChIKey is VEXQDRCYDJOVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O3/c29-22-5-7-24-21(4-6-23(31-24)19-2-1-3-20(11-19)27(33)34)25(22)26(32)30-15-28-12-16-8-17(13-28)10-18(9-16)14-28/h1-7,11,16-18H,8-10,12-15H2,(H,30,32)(H,33,34).
What are the key properties of 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid?
3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid has a molecular weight of 474.99 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]benzoic acid is sourced from PubChem (CID 11503827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).