4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid

C15H19N3O3 — CID 106161885

IUPAC4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
SMILESCC(CO)CCCNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C15H19N3O3/c1-10(9-19)5-4-8-16-13-11-6-2-3-7-12(11)17-18-14(13)15(20)21/h2-3,6-7,10,19H,4-5,8-9H2,1H3,(H,16,17)(H,20,21)
InChIKeyBDLYRCWWOHOALT-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.15
Rot. Bonds7

About 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid

4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid (PubChem CID 106161885) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
PubChem CID106161885
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
SMILESCC(CO)CCCNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C15H19N3O3/c1-10(9-19)5-4-8-16-13-11-6-2-3-7-12(11)17-18-14(13)15(20)21/h2-3,6-7,10,19H,4-5,8-9H2,1H3,(H,16,17)(H,20,21)
InChIKeyBDLYRCWWOHOALT-UHFFFAOYSA-N
XLogP2.15
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[methyl(propan-2-yl)amino]ethylamino]cinnoline-3-carboxylic acid
CID 64623948
4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid
CID 64623944
4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid
CID 64622920
4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 83176269
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
CID 64622283
4-[[2-(ethylamino)-2-oxoethyl]amino]cinnoline-3-carboxylic acid
CID 64622277
4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid
CID 64623751
4-(3-methylbutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64623106
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
4-(pentan-3-ylamino)cinnoline-3-carboxylic acid
CID 64625155
4-(4-methoxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64604272
ethyl 4-(3-methylbutylamino)cinnoline-3-carboxylate
CID 64624176

Frequently Asked Questions

What is the IUPAC name of 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid (CID 106161885) is 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid is CC(CO)CCCNc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid?
The InChIKey is BDLYRCWWOHOALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(9-19)5-4-8-16-13-11-6-2-3-7-12(11)17-18-14(13)15(20)21/h2-3,6-7,10,19H,4-5,8-9H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid?
4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid is sourced from PubChem (CID 106161885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).