2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline

C28H26N8 — CID 102300514

IUPAC2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline
SMILESc1ccc2nc(Cn3cc(CCCCc4cn(Cc5ccc6ccccc6n5)nn4)nn3)ccc2c1
InChIInChI=1S/C28H26N8/c1-5-11-27-21(7-1)13-15-23(29-27)17-35-19-25(31-33-35)9-3-4-10-26-20-36(34-32-26)18-24-16-14-22-8-2-6-12-28(22)30-24/h1-2,5-8,11-16,19-20H,3-4,9-10,17-18H2
InChIKeyAPOJUCLIUHKALH-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.63
Rot. Bonds9

About 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline

2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline (PubChem CID 102300514) has the molecular formula C28H26N8 and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline
PubChem CID102300514
Molecular FormulaC28H26N8
Molecular Weight474.57 g/mol
Exact Mass474.23
IUPAC Name2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline
SMILESc1ccc2nc(Cn3cc(CCCCc4cn(Cc5ccc6ccccc6n5)nn4)nn3)ccc2c1
InChIInChI=1S/C28H26N8/c1-5-11-27-21(7-1)13-15-23(29-27)17-35-19-25(31-33-35)9-3-4-10-26-20-36(34-32-26)18-24-16-14-22-8-2-6-12-28(22)30-24/h1-2,5-8,11-16,19-20H,3-4,9-10,17-18H2
InChIKeyAPOJUCLIUHKALH-UHFFFAOYSA-N
XLogP4.63
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline with MolForge

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Related Compounds

2-[[4-(2-chloroethyl)triazol-1-yl]methyl]quinoline
CID 62401191
[1-(quinolin-2-ylmethyl)triazol-4-yl]methanol
CID 56594560
2-[1-(quinolin-2-ylmethyl)triazol-4-yl]acetic acid
CID 107461815
N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66193959
N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]cyclopropanamine
CID 66194383
2-[[4-(1-chloroethyl)triazol-1-yl]methyl]quinoline
CID 81448345
2-(10-quinolin-2-yldecyl)quinoline;hydrate
CID 144702573
1-benzyl-4-pentyltriazole
CID 71590860
9-quinolin-2-ylnonan-1-ol
CID 19898716
3-quinolin-2-ylpropan-1-ol;dihydrochloride
CID 175501927
4-(1-quinolin-2-yltriazol-4-yl)butanoic acid
CID 102334836
2-[1-(1H-benzimidazol-2-ylmethyl)triazol-4-yl]ethanol
CID 62400589

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline?
The IUPAC name of 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline (CID 102300514) is 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline.
What is the SMILES notation for 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline?
The canonical SMILES for 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline is c1ccc2nc(Cn3cc(CCCCc4cn(Cc5ccc6ccccc6n5)nn4)nn3)ccc2c1.
What is the InChIKey of 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline?
The InChIKey is APOJUCLIUHKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8/c1-5-11-27-21(7-1)13-15-23(29-27)17-35-19-25(31-33-35)9-3-4-10-26-20-36(34-32-26)18-24-16-14-22-8-2-6-12-28(22)30-24/h1-2,5-8,11-16,19-20H,3-4,9-10,17-18H2.
What are the key properties of 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline?
2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline has a molecular weight of 474.57 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[1-(quinolin-2-ylmethyl)triazol-4-yl]butyl]triazol-1-yl]methyl]quinoline is sourced from PubChem (CID 102300514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).