5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol

C24H25N5O — CID 164629045

IUPAC5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESCc1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1
InChIInChI=1S/C24H25N5O/c1-17-6-8-18(9-7-17)22-14-26-29(27-22)16-19-13-20(15-28-11-2-3-12-28)24(30)23-21(19)5-4-10-25-23/h4-10,13-14,30H,2-3,11-12,15-16H2,1H3
InChIKeyXUHKBXXRCBYBAC-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.15
Rot. Bonds5

About 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol

5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (PubChem CID 164629045) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
PubChem CID164629045
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESCc1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1
InChIInChI=1S/C24H25N5O/c1-17-6-8-18(9-7-17)22-14-26-29(27-22)16-19-13-20(15-28-11-2-3-12-28)24(30)23-21(19)5-4-10-25-23/h4-10,13-14,30H,2-3,11-12,15-16H2,1H3
InChIKeyXUHKBXXRCBYBAC-UHFFFAOYSA-N
XLogP4.15
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The IUPAC name of 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (CID 164629045) is 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The canonical SMILES for 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is Cc1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1.
What is the InChIKey of 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The InChIKey is XUHKBXXRCBYBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-17-6-8-18(9-7-17)22-14-26-29(27-22)16-19-13-20(15-28-11-2-3-12-28)24(30)23-21(19)5-4-10-25-23/h4-10,13-14,30H,2-3,11-12,15-16H2,1H3.
What are the key properties of 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol has a molecular weight of 399.50 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is sourced from PubChem (CID 164629045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).