1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide

C26H27N5O4 — CID 130386223

IUPAC1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cn(Cc4ccccc4)nn3)c(=O)oc12
InChIInChI=1S/C26H27N5O4/c1-17-23(34-20-10-12-30(2)13-11-20)9-8-19-14-21(26(33)35-24(17)19)27-25(32)22-16-31(29-28-22)15-18-6-4-3-5-7-18/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,27,32)
InChIKeyBRPSVEZQSLWFRL-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.47
Rot. Bonds6

About 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide

1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide (PubChem CID 130386223) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide
PubChem CID130386223
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cn(Cc4ccccc4)nn3)c(=O)oc12
InChIInChI=1S/C26H27N5O4/c1-17-23(34-20-10-12-30(2)13-11-20)9-8-19-14-21(26(33)35-24(17)19)27-25(32)22-16-31(29-28-22)15-18-6-4-3-5-7-18/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,27,32)
InChIKeyBRPSVEZQSLWFRL-UHFFFAOYSA-N
XLogP3.47
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide (CID 130386223) is 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide is Cc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)c3cn(Cc4ccccc4)nn3)c(=O)oc12.
What is the InChIKey of 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide?
The InChIKey is BRPSVEZQSLWFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-17-23(34-20-10-12-30(2)13-11-20)9-8-19-14-21(26(33)35-24(17)19)27-25(32)22-16-31(29-28-22)15-18-6-4-3-5-7-18/h3-9,14,16,20H,10-13,15H2,1-2H3,(H,27,32).
What are the key properties of 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide?
1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]triazole-4-carboxamide is sourced from PubChem (CID 130386223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).