4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid

C13H15N3O3 — CID 83176269

IUPAC4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid
SMILESCC(CCO)Nc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H15N3O3/c1-8(6-7-17)14-11-9-4-2-3-5-10(9)15-16-12(11)13(18)19/h2-5,8,17H,6-7H2,1H3,(H,14,15)(H,18,19)
InChIKeyIRGVCRYUPYKFHR-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.51
Rot. Bonds5

About 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid

4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid (PubChem CID 83176269) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid
PubChem CID83176269
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid
SMILESCC(CCO)Nc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H15N3O3/c1-8(6-7-17)14-11-9-4-2-3-5-10(9)15-16-12(11)13(18)19/h2-5,8,17H,6-7H2,1H3,(H,14,15)(H,18,19)
InChIKeyIRGVCRYUPYKFHR-UHFFFAOYSA-N
XLogP1.51
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64604272
4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid
CID 64642064
4-(3-methylbutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64623106
4-(pentan-3-ylamino)cinnoline-3-carboxylic acid
CID 64625155
4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
CID 106161885
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
CID 64622283
4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid
CID 64622920
4-[2-[methyl(propan-2-yl)amino]ethylamino]cinnoline-3-carboxylic acid
CID 64623948
3-(cinnolin-4-ylamino)butan-1-ol
CID 83187349
3-[(3-nitroquinolin-4-yl)amino]butan-1-ol
CID 103964141
4-[[2-(ethylamino)-2-oxoethyl]amino]cinnoline-3-carboxylic acid
CID 64622277
4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid
CID 64623751

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid (CID 83176269) is 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid is CC(CCO)Nc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid?
The InChIKey is IRGVCRYUPYKFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(6-7-17)14-11-9-4-2-3-5-10(9)15-16-12(11)13(18)19/h2-5,8,17H,6-7H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid?
4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 83176269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).