1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid

C16H20N2O3 — CID 106161917

IUPAC1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
SMILESCC(CO)CCCNc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-11(10-19)5-4-8-17-15-13-7-3-2-6-12(13)14(9-18-15)16(20)21/h2-3,6-7,9,11,19H,4-5,8,10H2,1H3,(H,17,18)(H,20,21)
InChIKeyLNTDNISLCLJGSY-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.75
Rot. Bonds7

About 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid

1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid (PubChem CID 106161917) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
PubChem CID106161917
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
SMILESCC(CO)CCCNc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-11(10-19)5-4-8-17-15-13-7-3-2-6-12(13)14(9-18-15)16(20)21/h2-3,6-7,9,11,19H,4-5,8,10H2,1H3,(H,17,18)(H,20,21)
InChIKeyLNTDNISLCLJGSY-UHFFFAOYSA-N
XLogP2.75
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
3-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-4-carboxylic acid
CID 106162737
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
CID 106767433
1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106766900
6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
CID 114152080
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
1-(4-methylpentan-2-ylamino)isoquinoline-4-carboxylic acid
CID 106766559
4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
CID 106161885
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
CID 106767085

Frequently Asked Questions

What is the IUPAC name of 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid (CID 106161917) is 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid is CC(CO)CCCNc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid?
The InChIKey is LNTDNISLCLJGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(10-19)5-4-8-17-15-13-7-3-2-6-12(13)14(9-18-15)16(20)21/h2-3,6-7,9,11,19H,4-5,8,10H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid?
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106161917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).