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

C26H29N5O — CID 164609585

IUPAC5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESCC(C)c1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1
InChIInChI=1S/C26H29N5O/c1-18(2)19-7-9-20(10-8-19)24-15-28-31(29-24)17-21-14-22(16-30-12-3-4-13-30)26(32)25-23(21)6-5-11-27-25/h5-11,14-15,18,32H,3-4,12-13,16-17H2,1-2H3
InChIKeyZHDOFWYGCFOOEM-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.97
Rot. Bonds6

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

5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (PubChem CID 164609585) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
PubChem CID164609585
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESCC(C)c1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1
InChIInChI=1S/C26H29N5O/c1-18(2)19-7-9-20(10-8-19)24-15-28-31(29-24)17-21-14-22(16-30-12-3-4-13-30)26(32)25-23(21)6-5-11-27-25/h5-11,14-15,18,32H,3-4,12-13,16-17H2,1-2H3
InChIKeyZHDOFWYGCFOOEM-UHFFFAOYSA-N
XLogP4.97
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.97
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-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The IUPAC name of 5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (CID 164609585) is 5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The canonical SMILES for 5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is CC(C)c1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1.
What is the InChIKey of 5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The InChIKey is ZHDOFWYGCFOOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-18(2)19-7-9-20(10-8-19)24-15-28-31(29-24)17-21-14-22(16-30-12-3-4-13-30)26(32)25-23(21)6-5-11-27-25/h5-11,14-15,18,32H,3-4,12-13,16-17H2,1-2H3.
What are the key properties of 5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol has a molecular weight of 427.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-propan-2-ylphenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is sourced from PubChem (CID 164609585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).