4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid

C16H17N3O2 — CID 62042866

IUPAC4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1c(C#N)cnc2ccccc12
InChIInChI=1S/C16H17N3O2/c1-16(2,8-7-14(20)21)19-15-11(9-17)10-18-13-6-4-3-5-12(13)15/h3-6,10H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVFBZIDQZMZHMSU-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.16
Rot. Bonds5

About 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid

4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid (PubChem CID 62042866) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid
PubChem CID62042866
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)Nc1c(C#N)cnc2ccccc12
InChIInChI=1S/C16H17N3O2/c1-16(2,8-7-14(20)21)19-15-11(9-17)10-18-13-6-4-3-5-12(13)15/h3-6,10H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyVFBZIDQZMZHMSU-UHFFFAOYSA-N
XLogP3.16
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-cyanoquinolin-4-yl)amino]butanoic acid
CID 43668869
2-[(3-cyanoquinolin-4-yl)amino]-N,N-dimethylacetamide
CID 43668990
3-[(3-cyanoquinolin-4-yl)amino]propanamide
CID 43669033
4-(methylamino)quinoline-3-carbonitrile
CID 43668892
4-(propylamino)quinoline-3-carbonitrile
CID 43668866
4-(3-hydroxypropylamino)quinoline-3-carbonitrile
CID 43668972
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]quinoline-3-carbonitrile
CID 43668936
2-[(3-cyanoquinolin-4-yl)amino]-N-(2-methoxyethyl)acetamide
CID 115649355
4-(2-methylanilino)quinoline-3-carbonitrile
CID 10015424
4-methyl-4-[(2-methylquinolin-4-yl)amino]pentanoic acid
CID 62041805
4-[(2-amino-3-hydroxybutyl)amino]quinoline-3-carbonitrile
CID 64541518
4-[[2-(difluoromethyl)quinazolin-4-yl]amino]-4-methylpentanoic acid
CID 122059166

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid (CID 62042866) is 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)Nc1c(C#N)cnc2ccccc12.
What is the InChIKey of 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid?
The InChIKey is VFBZIDQZMZHMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-16(2,8-7-14(20)21)19-15-11(9-17)10-18-13-6-4-3-5-12(13)15/h3-6,10H,7-8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid?
4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 62042866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).