N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide

C32H30BrN5O4 — CID 155513814

IUPACN-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccccc4Br)nn3)cc2oc1=O
InChIInChI=1S/C32H30BrN5O4/c33-29-9-5-4-8-24(29)19-38-20-26(35-36-38)21-41-27-11-10-23-16-28(32(40)42-30(23)17-27)31(39)34-25-12-14-37(15-13-25)18-22-6-2-1-3-7-22/h1-11,16-17,20,25H,12-15,18-19,21H2,(H,34,39)
InChIKeyJCHNSOHAWLGURN-UHFFFAOYSA-N
MW628.53 g/mol
LogP5.17
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide

N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (PubChem CID 155513814) has the molecular formula C32H30BrN5O4 and a molecular weight of 628.53 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
PubChem CID155513814
Molecular FormulaC32H30BrN5O4
Molecular Weight628.53 g/mol
Exact Mass627.15
IUPAC NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccccc4Br)nn3)cc2oc1=O
InChIInChI=1S/C32H30BrN5O4/c33-29-9-5-4-8-24(29)19-38-20-26(35-36-38)21-41-27-11-10-23-16-28(32(40)42-30(23)17-27)31(39)34-25-12-14-37(15-13-25)18-22-6-2-1-3-7-22/h1-11,16-17,20,25H,12-15,18-19,21H2,(H,34,39)
InChIKeyJCHNSOHAWLGURN-UHFFFAOYSA-N
XLogP5.17
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
CID 127043699
[3-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-(5-phenylpentyl)carbamate
CID 127043700
[4-[[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]methyl]phenyl] N-heptylcarbamate
CID 127043871
N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155512698
N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155531125
N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155538410
N-(1-benzylpiperidin-4-yl)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155542347
N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155569658
N-((1-(2-bromobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6j)
CID 126842573
N-((1-(4-bromobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6k)
CID 126842574
7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
CID 178311990
Antileishmanial agent-16
CID 168355526

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (CID 155513814) is N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccccc4Br)nn3)cc2oc1=O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The InChIKey is JCHNSOHAWLGURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrN5O4/c33-29-9-5-4-8-24(29)19-38-20-26(35-36-38)21-41-27-11-10-23-16-28(32(40)42-30(23)17-27)31(39)34-25-12-14-37(15-13-25)18-22-6-2-1-3-7-22/h1-11,16-17,20,25H,12-15,18-19,21H2,(H,34,39).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide has a molecular weight of 628.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 155513814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).