N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride

C17H28ClN5 — CID 90678241

IUPACN-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCc1nn(C)c2nc3c(c(NCCCN(C)C)c12)CCCC3.Cl
InChIInChI=1S/C17H27N5.ClH/c1-12-15-16(18-10-7-11-21(2)3)13-8-5-6-9-14(13)19-17(15)22(4)20-12;/h5-11H2,1-4H3,(H,18,19);1H
InChIKeyYMYJECSKLHISSS-UHFFFAOYSA-N
MW337.90 g/mol
LogP2.94
Rot. Bonds5

About N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride

N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride (PubChem CID 90678241) has the molecular formula C17H28ClN5 and a molecular weight of 337.90 g/mol. Its IUPAC name is N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
PubChem CID90678241
Molecular FormulaC17H28ClN5
Molecular Weight337.90 g/mol
Exact Mass337.20
IUPAC NameN-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
SMILESCc1nn(C)c2nc3c(c(NCCCN(C)C)c12)CCCC3.Cl
InChIInChI=1S/C17H27N5.ClH/c1-12-15-16(18-10-7-11-21(2)3)13-8-5-6-9-14(13)19-17(15)22(4)20-12;/h5-11H2,1-4H3,(H,18,19);1H
InChIKeyYMYJECSKLHISSS-UHFFFAOYSA-N
XLogP2.94
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The IUPAC name of N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride (CID 90678241) is N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The canonical SMILES for N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride is Cc1nn(C)c2nc3c(c(NCCCN(C)C)c12)CCCC3.Cl.
What is the InChIKey of N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
The InChIKey is YMYJECSKLHISSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5.ClH/c1-12-15-16(18-10-7-11-21(2)3)13-8-5-6-9-14(13)19-17(15)22(4)20-12;/h5-11H2,1-4H3,(H,18,19);1H.
What are the key properties of N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride?
N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride has a molecular weight of 337.90 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinolin-4-yl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90678241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).