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

C23H22N6O3 — CID 164625644

IUPAC5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESO=[N+]([O-])c1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1
InChIInChI=1S/C23H22N6O3/c30-23-18(14-27-10-1-2-11-27)12-17(20-4-3-9-24-22(20)23)15-28-25-13-21(26-28)16-5-7-19(8-6-16)29(31)32/h3-9,12-13,30H,1-2,10-11,14-15H2
InChIKeyCTUWLKMBSRGBQW-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.75
Rot. Bonds6

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

5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (PubChem CID 164625644) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
PubChem CID164625644
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESO=[N+]([O-])c1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1
InChIInChI=1S/C23H22N6O3/c30-23-18(14-27-10-1-2-11-27)12-17(20-4-3-9-24-22(20)23)15-28-25-13-21(26-28)16-5-7-19(8-6-16)29(31)32/h3-9,12-13,30H,1-2,10-11,14-15H2
InChIKeyCTUWLKMBSRGBQW-UHFFFAOYSA-N
XLogP3.75
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The IUPAC name of 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (CID 164625644) is 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The canonical SMILES for 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is O=[N+]([O-])c1ccc(-c2cnn(Cc3cc(CN4CCCC4)c(O)c4ncccc34)n2)cc1.
What is the InChIKey of 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The InChIKey is CTUWLKMBSRGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c30-23-18(14-27-10-1-2-11-27)12-17(20-4-3-9-24-22(20)23)15-28-25-13-21(26-28)16-5-7-19(8-6-16)29(31)32/h3-9,12-13,30H,1-2,10-11,14-15H2.
What are the key properties of 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol has a molecular weight of 430.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-nitrophenyl)triazol-2-yl]methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is sourced from PubChem (CID 164625644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).