4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid

C13H15N3O4 — CID 64623751

IUPAC4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid
SMILESCOCC(O)CNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H15N3O4/c1-20-7-8(17)6-14-11-9-4-2-3-5-10(9)15-16-12(11)13(18)19/h2-5,8,17H,6-7H2,1H3,(H,14,15)(H,18,19)
InChIKeyXGYVBTHWCJZNRH-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.75
Rot. Bonds6

About 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid

4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid (PubChem CID 64623751) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid
PubChem CID64623751
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid
SMILESCOCC(O)CNc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C13H15N3O4/c1-20-7-8(17)6-14-11-9-4-2-3-5-10(9)15-16-12(11)13(18)19/h2-5,8,17H,6-7H2,1H3,(H,14,15)(H,18,19)
InChIKeyXGYVBTHWCJZNRH-UHFFFAOYSA-N
XLogP0.75
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid
CID 64622920
1-[(2,3-dimethylquinolin-4-yl)amino]-3-methoxypropan-2-ol
CID 75503246
4-(4-methoxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64604272
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
CID 64622283
4-[2-[methyl(propan-2-yl)amino]ethylamino]cinnoline-3-carboxylic acid
CID 64623948
4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
CID 106161885
4-(pentan-3-ylamino)cinnoline-3-carboxylic acid
CID 64625155
4-[[2-(ethylamino)-2-oxoethyl]amino]cinnoline-3-carboxylic acid
CID 64622277
4-(3-methylbutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64623106
4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 83176269
4-(2,2-difluoroethoxy)cinnoline-3-carboxylic acid
CID 82004731
4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid
CID 64642064

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid (CID 64623751) is 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid is COCC(O)CNc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid?
The InChIKey is XGYVBTHWCJZNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-20-7-8(17)6-14-11-9-4-2-3-5-10(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-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid?
4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64623751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).