[4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride

C23H28Cl2N6O — CID 68828698

IUPAC[4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCc4nn[nH]n4)cc23)cc1.Cl.Cl
InChIInChI=1S/C23H26N6O.2ClH/c1-14(2)10-21-19(12-24)23(16-6-4-15(3)5-7-16)18-11-17(8-9-20(18)25-21)30-13-22-26-28-29-27-22;;/h4-9,11,14H,10,12-13,24H2,1-3H3,(H,26,27,28,29);2*1H
InChIKeyOTBILBHSPHGFRK-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.80
Rot. Bonds7

About [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride

[4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride (PubChem CID 68828698) has the molecular formula C23H28Cl2N6O and a molecular weight of 475.42 g/mol. Its IUPAC name is [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride
PubChem CID68828698
Molecular FormulaC23H28Cl2N6O
Molecular Weight475.42 g/mol
Exact Mass474.17
IUPAC Name[4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCc4nn[nH]n4)cc23)cc1.Cl.Cl
InChIInChI=1S/C23H26N6O.2ClH/c1-14(2)10-21-19(12-24)23(16-6-4-15(3)5-7-16)18-11-17(8-9-20(18)25-21)30-13-22-26-28-29-27-22;;/h4-9,11,14H,10,12-13,24H2,1-3H3,(H,26,27,28,29);2*1H
InChIKeyOTBILBHSPHGFRK-UHFFFAOYSA-N
XLogP4.80
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride?
The IUPAC name of [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride (CID 68828698) is [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride.
What is the SMILES notation for [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride?
The canonical SMILES for [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCc4nn[nH]n4)cc23)cc1.Cl.Cl.
What is the InChIKey of [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride?
The InChIKey is OTBILBHSPHGFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O.2ClH/c1-14(2)10-21-19(12-24)23(16-6-4-15(3)5-7-16)18-11-17(8-9-20(18)25-21)30-13-22-26-28-29-27-22;;/h4-9,11,14H,10,12-13,24H2,1-3H3,(H,26,27,28,29);2*1H.
What are the key properties of [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride?
[4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride has a molecular weight of 475.42 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-2-(2-methylpropyl)-6-(2H-tetrazol-5-ylmethoxy)quinolin-3-yl]methanamine;dihydrochloride is sourced from PubChem (CID 68828698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).