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

C25H27N5O — CID 164620822

IUPAC5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESCCc1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1
InChIInChI=1S/C25H27N5O/c1-2-18-7-9-19(10-8-18)23-15-27-30(28-23)17-20-14-21(16-29-12-3-4-13-29)25(31)24-22(20)6-5-11-26-24/h5-11,14-15,31H,2-4,12-13,16-17H2,1H3
InChIKeyGJPWNCUWWRRRCT-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.41
Rot. Bonds6

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

5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (PubChem CID 164620822) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
PubChem CID164620822
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESCCc1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1
InChIInChI=1S/C25H27N5O/c1-2-18-7-9-19(10-8-18)23-15-27-30(28-23)17-20-14-21(16-29-12-3-4-13-29)25(31)24-22(20)6-5-11-26-24/h5-11,14-15,31H,2-4,12-13,16-17H2,1H3
InChIKeyGJPWNCUWWRRRCT-UHFFFAOYSA-N
XLogP4.41
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The IUPAC name of 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (CID 164620822) is 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The canonical SMILES for 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is CCc1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1.
What is the InChIKey of 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The InChIKey is GJPWNCUWWRRRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-2-18-7-9-19(10-8-18)23-15-27-30(28-23)17-20-14-21(16-29-12-3-4-13-29)25(31)24-22(20)6-5-11-26-24/h5-11,14-15,31H,2-4,12-13,16-17H2,1H3.
What are the key properties of 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol has a molecular weight of 413.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-ethylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is sourced from PubChem (CID 164620822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).