6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid

C28H27Cl2N3O3 — CID 158272929

IUPAC6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid
SMILESO=C(NCCC1CCCCC1)c1c(Cl)ccc2ncccc12.O=C(O)c1c(Cl)ccc2ncccc12
InChIInChI=1S/C18H21ClN2O.C10H6ClNO2/c19-15-8-9-16-14(7-4-11-20-16)17(15)18(22)21-12-10-13-5-2-1-3-6-13;11-7-3-4-8-6(2-1-5-12-8)9(7)10(13)14/h4,7-9,11,13H,1-3,5-6,10,12H2,(H,21,22);1-5H,(H,13,14)
InChIKeyGJGOFAJGKYEBFH-UHFFFAOYSA-N
MW524.45 g/mol
LogP7.17
Rot. Bonds5

About 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid

6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid (PubChem CID 158272929) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid
PubChem CID158272929
Molecular FormulaC28H27Cl2N3O3
Molecular Weight524.45 g/mol
Exact Mass523.14
IUPAC Name6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid
SMILESO=C(NCCC1CCCCC1)c1c(Cl)ccc2ncccc12.O=C(O)c1c(Cl)ccc2ncccc12
InChIInChI=1S/C18H21ClN2O.C10H6ClNO2/c19-15-8-9-16-14(7-4-11-20-16)17(15)18(22)21-12-10-13-5-2-1-3-6-13;11-7-3-4-8-6(2-1-5-12-8)9(7)10(13)14/h4,7-9,11,13H,1-3,5-6,10,12H2,(H,21,22);1-5H,(H,13,14)
InChIKeyGJGOFAJGKYEBFH-UHFFFAOYSA-N
XLogP7.17
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid?
The IUPAC name of 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid (CID 158272929) is 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid.
What is the SMILES notation for 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid?
The canonical SMILES for 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid is O=C(NCCC1CCCCC1)c1c(Cl)ccc2ncccc12.O=C(O)c1c(Cl)ccc2ncccc12.
What is the InChIKey of 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid?
The InChIKey is GJGOFAJGKYEBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O.C10H6ClNO2/c19-15-8-9-16-14(7-4-11-20-16)17(15)18(22)21-12-10-13-5-2-1-3-6-13;11-7-3-4-8-6(2-1-5-12-8)9(7)10(13)14/h4,7-9,11,13H,1-3,5-6,10,12H2,(H,21,22);1-5H,(H,13,14).
What are the key properties of 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid?
6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid has a molecular weight of 524.45 g/mol, XLogP of 7.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-cyclohexylethyl)quinoline-5-carboxamide;6-chloroquinoline-5-carboxylic acid is sourced from PubChem (CID 158272929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).