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

C32H29Cl2N5O4 — CID 155538410

IUPACN-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4cccc(Cl)c4Cl)nn3)cc2oc1=O
InChIInChI=1S/C32H29Cl2N5O4/c33-28-8-4-7-23(30(28)34)18-39-19-25(36-37-39)20-42-26-10-9-22-15-27(32(41)43-29(22)16-26)31(40)35-24-11-13-38(14-12-24)17-21-5-2-1-3-6-21/h1-10,15-16,19,24H,11-14,17-18,20H2,(H,35,40)
InChIKeyZCSYPAUGQLBQSE-UHFFFAOYSA-N
MW618.52 g/mol
LogP5.71
Rot. Bonds9

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

N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (PubChem CID 155538410) has the molecular formula C32H29Cl2N5O4 and a molecular weight of 618.52 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
PubChem CID155538410
Molecular FormulaC32H29Cl2N5O4
Molecular Weight618.52 g/mol
Exact Mass617.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4cccc(Cl)c4Cl)nn3)cc2oc1=O
InChIInChI=1S/C32H29Cl2N5O4/c33-28-8-4-7-23(30(28)34)18-39-19-25(36-37-39)20-42-26-10-9-22-15-27(32(41)43-29(22)16-26)31(40)35-24-11-13-38(14-12-24)17-21-5-2-1-3-6-21/h1-10,15-16,19,24H,11-14,17-18,20H2,(H,35,40)
InChIKeyZCSYPAUGQLBQSE-UHFFFAOYSA-N
XLogP5.71
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(2-bromophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155513814
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-[(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-(2,3-dichlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6h)
CID 126842571
N-((1-(2,3-dichlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-8-methoxy-2-oxo-2H-chromene-3-carboxamide (6n)
CID 126842577
7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-N-(3-morpholin-4-ylpropyl)-2-oxochromene-3-carboxamide
CID 178311990
Antileishmanial agent-17
CID 168355528
7-butoxy-2-oxo-N-[6-[4-(piperidin-1-ylmethyl)triazol-1-yl]hexyl]chromene-3-carboxamide
CID 172468194
(e)-7-((1-(4-Chlorobenzyl)-1h-1,2,3-triazol-4-yl)methoxy)-3-(3-(dimethylamino)acryloyl)-2h-chromen-2-one
CID 154732418
(e)-7-((1-(2-Chlorobenzyl)-1h-1,2,3-triazol-4-yl)methoxy)-3-(3-(dimethylamino)acryloyl)-2h-chromen-2-one
CID 154732427

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (CID 155538410) is N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4cccc(Cl)c4Cl)nn3)cc2oc1=O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The InChIKey is ZCSYPAUGQLBQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O4/c33-28-8-4-7-23(30(28)34)18-39-19-25(36-37-39)20-42-26-10-9-22-15-27(32(41)43-29(22)16-26)31(40)35-24-11-13-38(14-12-24)17-21-5-2-1-3-6-21/h1-10,15-16,19,24H,11-14,17-18,20H2,(H,35,40).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-[[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide has a molecular weight of 618.52 g/mol, XLogP of 5.71, 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-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 155538410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).