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

C32H29Cl2N5O4 — CID 155569658

IUPACN-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccc(Cl)c(Cl)c4)nn3)cc2oc1=O
InChIInChI=1S/C32H29Cl2N5O4/c33-28-9-6-22(14-29(28)34)18-39-19-25(36-37-39)20-42-26-8-7-23-15-27(32(41)43-30(23)16-26)31(40)35-24-10-12-38(13-11-24)17-21-4-2-1-3-5-21/h1-9,14-16,19,24H,10-13,17-18,20H2,(H,35,40)
InChIKeyKLMKJQBJJGPLEZ-UHFFFAOYSA-N
MW618.52 g/mol
LogP5.71
Rot. Bonds9

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

N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (PubChem CID 155569658) 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-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
PubChem CID155569658
Molecular FormulaC32H29Cl2N5O4
Molecular Weight618.52 g/mol
Exact Mass617.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccc(Cl)c(Cl)c4)nn3)cc2oc1=O
InChIInChI=1S/C32H29Cl2N5O4/c33-28-9-6-22(14-29(28)34)18-39-19-25(36-37-39)20-42-26-8-7-23-15-27(32(41)43-30(23)16-26)31(40)35-24-10-12-38(13-11-24)17-21-4-2-1-3-5-21/h1-9,14-16,19,24H,10-13,17-18,20H2,(H,35,40)
InChIKeyKLMKJQBJJGPLEZ-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-[5-[3-(3,4-dichlorophenyl)-2-oxochromen-7-yl]oxypentyl]triazol-4-yl]methyl]-5-(dithiolan-3-yl)pentanamide
CID 145956926
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-[(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-(3,4-dichlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6i)
CID 126842572
N-((1-(3,4-dichlorobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-8-methoxy-2-oxo-2H-chromene-3-carboxamide (6o)
CID 126842578
N-[[1-[4-[3-(3,4-dichlorophenyl)-2-oxochromen-7-yl]oxybutyl]triazol-4-yl]methyl]-5-(dithiolan-3-yl)pentanamide
CID 145957388
N-[[1-[3-[3-(3,4-dichlorophenyl)-2-oxochromen-7-yl]oxypropyl]triazol-4-yl]methyl]-5-(dithiolan-3-yl)pentanamide
CID 145960020
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

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (CID 155569658) is N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4ccc(Cl)c(Cl)c4)nn3)cc2oc1=O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The InChIKey is KLMKJQBJJGPLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O4/c33-28-9-6-22(14-29(28)34)18-39-19-25(36-37-39)20-42-26-8-7-23-15-27(32(41)43-30(23)16-26)31(40)35-24-10-12-38(13-11-24)17-21-4-2-1-3-5-21/h1-9,14-16,19,24H,10-13,17-18,20H2,(H,35,40).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-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-[(3,4-dichlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 155569658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).