4-(pentan-3-ylamino)cinnoline-3-carboxylic acid

C14H17N3O2 — CID 64625155

IUPAC4-(pentan-3-ylamino)cinnoline-3-carboxylic acid
SMILESCCC(CC)Nc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C14H17N3O2/c1-3-9(4-2)15-12-10-7-5-6-8-11(10)16-17-13(12)14(18)19/h5-9H,3-4H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyMGCFQVXAFITWRE-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.93
Rot. Bonds5

About 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid

4-(pentan-3-ylamino)cinnoline-3-carboxylic acid (PubChem CID 64625155) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(pentan-3-ylamino)cinnoline-3-carboxylic acid
PubChem CID64625155
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-(pentan-3-ylamino)cinnoline-3-carboxylic acid
SMILESCCC(CC)Nc1c(C(=O)O)nnc2ccccc12
InChIInChI=1S/C14H17N3O2/c1-3-9(4-2)15-12-10-7-5-6-8-11(10)16-17-13(12)14(18)19/h5-9H,3-4H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyMGCFQVXAFITWRE-UHFFFAOYSA-N
XLogP2.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylbutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64623106
4-(1-methylsulfonylpropan-2-ylamino)cinnoline-3-carboxylic acid
CID 64642064
4-(4-hydroxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 83176269
4-(4-methoxybutan-2-ylamino)cinnoline-3-carboxylic acid
CID 64604272
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
CID 64622283
ethyl 4-(1,3-dihydroxypropan-2-ylamino)cinnoline-3-carboxylate
CID 65313889
4-[[2-(ethylamino)-2-oxoethyl]amino]cinnoline-3-carboxylic acid
CID 64622277
4-[2-[methyl(propan-2-yl)amino]ethylamino]cinnoline-3-carboxylic acid
CID 64623948
4-[(2-methyl-3-methylsulfanylpropyl)amino]cinnoline-3-carboxylic acid
CID 64622920
4-[(2-hydroxy-3-methoxypropyl)amino]cinnoline-3-carboxylic acid
CID 64623751
4-[(5-hydroxy-4-methylpentyl)amino]cinnoline-3-carboxylic acid
CID 106161885
4-(3-sulfamoylpropylamino)cinnoline-3-carboxylic acid
CID 64623944

Frequently Asked Questions

What is the IUPAC name of 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid?
The IUPAC name of 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid (CID 64625155) is 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid?
The canonical SMILES for 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid is CCC(CC)Nc1c(C(=O)O)nnc2ccccc12.
What is the InChIKey of 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid?
The InChIKey is MGCFQVXAFITWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-9(4-2)15-12-10-7-5-6-8-11(10)16-17-13(12)14(18)19/h5-9H,3-4H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid?
4-(pentan-3-ylamino)cinnoline-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pentan-3-ylamino)cinnoline-3-carboxylic acid is sourced from PubChem (CID 64625155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).