7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one

C26H28N4O3 — CID 162656012

IUPAC7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)ccc12
InChIInChI=1S/C26H28N4O3/c1-19-13-26(31)33-25-14-23(7-8-24(19)25)32-18-22-17-30(28-27-22)16-21-9-11-29(12-10-21)15-20-5-3-2-4-6-20/h2-8,13-14,17,21H,9-12,15-16,18H2,1H3
InChIKeyWDQYTKBNEDOPSD-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.18
Rot. Bonds7

About 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one

7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one (PubChem CID 162656012) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
PubChem CID162656012
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)ccc12
InChIInChI=1S/C26H28N4O3/c1-19-13-26(31)33-25-14-23(7-8-24(19)25)32-18-22-17-30(28-27-22)16-21-9-11-29(12-10-21)15-20-5-3-2-4-6-20/h2-8,13-14,17,21H,9-12,15-16,18H2,1H3
InChIKeyWDQYTKBNEDOPSD-UHFFFAOYSA-N
XLogP4.18
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-phenyl-1H-1,2,3-triazol-4-yl)methoxy]-2H-chromene-2-thione
CID 86719933
4-Methyl-7-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]chromen-2-one
CID 88314331
7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
3-Hydroxy-2-(hydroxymethyl)-6-methyl-1-[3-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]propyl]pyridin-4-one
CID 141753553
(1-(2-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8h)
CID 118796598
(1-(3-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8i)
CID 118796599
(1-(4-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8j)
CID 118796600
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76314297
7-[[1-(3-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192671
7-[[1-(3-Chlorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192672
7-[[1-(3-Bromophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192673

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one (CID 162656012) is 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)ccc12.
What is the InChIKey of 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one?
The InChIKey is WDQYTKBNEDOPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-19-13-26(31)33-25-14-23(7-8-24(19)25)32-18-22-17-30(28-27-22)16-21-9-11-29(12-10-21)15-20-5-3-2-4-6-20/h2-8,13-14,17,21H,9-12,15-16,18H2,1H3.
What are the key properties of 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one?
7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 444.54 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[(1-benzylpiperidin-4-yl)methyl]triazol-4-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162656012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).