4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride

C18H24ClN5O2 — CID 90678681

IUPAC4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride
SMILESCc1nn(C)c2nc3cc(C(=O)O)ccc3c(NCCCN(C)C)c12.Cl
InChIInChI=1S/C18H23N5O2.ClH/c1-11-15-16(19-8-5-9-22(2)3)13-7-6-12(18(24)25)10-14(13)20-17(15)23(4)21-11;/h6-7,10H,5,8-9H2,1-4H3,(H,19,20)(H,24,25);1H
InChIKeyBKOCIJRZAGBYEN-UHFFFAOYSA-N
MW377.88 g/mol
LogP2.91
Rot. Bonds6

About 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride

4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride (PubChem CID 90678681) has the molecular formula C18H24ClN5O2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride
PubChem CID90678681
Molecular FormulaC18H24ClN5O2
Molecular Weight377.88 g/mol
Exact Mass377.16
IUPAC Name4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride
SMILESCc1nn(C)c2nc3cc(C(=O)O)ccc3c(NCCCN(C)C)c12.Cl
InChIInChI=1S/C18H23N5O2.ClH/c1-11-15-16(19-8-5-9-22(2)3)13-7-6-12(18(24)25)10-14(13)20-17(15)23(4)21-11;/h6-7,10H,5,8-9H2,1-4H3,(H,19,20)(H,24,25);1H
InChIKeyBKOCIJRZAGBYEN-UHFFFAOYSA-N
XLogP2.91
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride?
The IUPAC name of 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride (CID 90678681) is 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride is Cc1nn(C)c2nc3cc(C(=O)O)ccc3c(NCCCN(C)C)c12.Cl.
What is the InChIKey of 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride?
The InChIKey is BKOCIJRZAGBYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.ClH/c1-11-15-16(19-8-5-9-22(2)3)13-7-6-12(18(24)25)10-14(13)20-17(15)23(4)21-11;/h6-7,10H,5,8-9H2,1-4H3,(H,19,20)(H,24,25);1H.
What are the key properties of 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride?
4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride has a molecular weight of 377.88 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazolo[3,4-b]quinoline-7-carboxylic acid;hydrochloride is sourced from PubChem (CID 90678681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).