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

C33H33N5O4 — CID 162645006

IUPACN-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide
SMILESCc1ccc(Cn2cc(Oc3ccc4cc(C(=O)NC5CCN(Cc6ccccc6)CC5)c(=O)oc4c3)nn2)cc1C
InChIInChI=1S/C33H33N5O4/c1-22-8-9-25(16-23(22)2)20-38-21-31(35-36-38)41-28-11-10-26-17-29(33(40)42-30(26)18-28)32(39)34-27-12-14-37(15-13-27)19-24-6-4-3-5-7-24/h3-11,16-18,21,27H,12-15,19-20H2,1-2H3,(H,34,39)
InChIKeyMFYHCQOVRQDMFA-UHFFFAOYSA-N
MW563.66 g/mol
LogP5.24
Rot. Bonds8

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

N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide (PubChem CID 162645006) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide
PubChem CID162645006
Molecular FormulaC33H33N5O4
Molecular Weight563.66 g/mol
Exact Mass563.25
IUPAC NameN-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide
SMILESCc1ccc(Cn2cc(Oc3ccc4cc(C(=O)NC5CCN(Cc6ccccc6)CC5)c(=O)oc4c3)nn2)cc1C
InChIInChI=1S/C33H33N5O4/c1-22-8-9-25(16-23(22)2)20-38-21-31(35-36-38)41-28-11-10-26-17-29(33(40)42-30(26)18-28)32(39)34-27-12-14-37(15-13-27)19-24-6-4-3-5-7-24/h3-11,16-18,21,27H,12-15,19-20H2,1-2H3,(H,34,39)
InChIKeyMFYHCQOVRQDMFA-UHFFFAOYSA-N
XLogP5.24
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 55.24
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 N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide (CID 162645006) is N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide is Cc1ccc(Cn2cc(Oc3ccc4cc(C(=O)NC5CCN(Cc6ccccc6)CC5)c(=O)oc4c3)nn2)cc1C.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide?
The InChIKey is MFYHCQOVRQDMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-22-8-9-25(16-23(22)2)20-38-21-31(35-36-38)41-28-11-10-26-17-29(33(40)42-30(26)18-28)32(39)34-27-12-14-37(15-13-27)19-24-6-4-3-5-7-24/h3-11,16-18,21,27H,12-15,19-20H2,1-2H3,(H,34,39).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 5.24, 8 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-dimethylphenyl)methyl]triazol-4-yl]oxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 162645006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).