4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid

C19H21N3O2 — CID 122060080

IUPAC4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c2ncc(C#N)c(NC3CCC(C(=O)O)CC3)c2c1
InChIInChI=1S/C19H21N3O2/c1-11-7-12(2)17-16(8-11)18(14(9-20)10-21-17)22-15-5-3-13(4-6-15)19(23)24/h7-8,10,13,15H,3-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVNTPYJZOCFJKKG-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.78
Rot. Bonds3

About 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid

4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122060080) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122060080
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1cc(C)c2ncc(C#N)c(NC3CCC(C(=O)O)CC3)c2c1
InChIInChI=1S/C19H21N3O2/c1-11-7-12(2)17-16(8-11)18(14(9-20)10-21-17)22-15-5-3-13(4-6-15)19(23)24/h7-8,10,13,15H,3-6H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyVNTPYJZOCFJKKG-UHFFFAOYSA-N
XLogP3.78
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 157044081
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CID 159786808
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CID 164580406
CID 164580406
CID 174997973
CID 174997973
CID 81065563
CID 81065563
CID 120509832
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CID 122051178
CID 122051178

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 122060080) is 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid is Cc1cc(C)c2ncc(C#N)c(NC3CCC(C(=O)O)CC3)c2c1.
What is the InChIKey of 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VNTPYJZOCFJKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-11-7-12(2)17-16(8-11)18(14(9-20)10-21-17)22-15-5-3-13(4-6-15)19(23)24/h7-8,10,13,15H,3-6H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 323.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122060080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).