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

C34H35N5O4 — CID 155531125

IUPACN-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESCc1ccc(Cn2cc(COc3ccc4cc(C(=O)NC5CCN(Cc6ccccc6)CC5)c(=O)oc4c3)nn2)cc1C
InChIInChI=1S/C34H35N5O4/c1-23-8-9-26(16-24(23)2)20-39-21-29(36-37-39)22-42-30-11-10-27-17-31(34(41)43-32(27)18-30)33(40)35-28-12-14-38(15-13-28)19-25-6-4-3-5-7-25/h3-11,16-18,21,28H,12-15,19-20,22H2,1-2H3,(H,35,40)
InChIKeyJUVIHJSWFPMOQR-UHFFFAOYSA-N
MW577.69 g/mol
LogP5.02
Rot. Bonds9

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

N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (PubChem CID 155531125) has the molecular formula C34H35N5O4 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
PubChem CID155531125
Molecular FormulaC34H35N5O4
Molecular Weight577.69 g/mol
Exact Mass577.27
IUPAC NameN-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
SMILESCc1ccc(Cn2cc(COc3ccc4cc(C(=O)NC5CCN(Cc6ccccc6)CC5)c(=O)oc4c3)nn2)cc1C
InChIInChI=1S/C34H35N5O4/c1-23-8-9-26(16-24(23)2)20-39-21-29(36-37-39)22-42-30-11-10-27-17-31(34(41)43-32(27)18-30)33(40)35-28-12-14-38(15-13-28)19-25-6-4-3-5-7-25/h3-11,16-18,21,28H,12-15,19-20,22H2,1-2H3,(H,35,40)
InChIKeyJUVIHJSWFPMOQR-UHFFFAOYSA-N
XLogP5.02
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.02
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

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CID 127043871
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CID 127043877
CID 127043877
CID 155512698
CID 155512698
CID 155513814
CID 155513814
CID 155538410
CID 155538410
CID 155542347
CID 155542347
CID 155569658
CID 155569658
CID 162645006
CID 162645006
CID 162656012
CID 162656012

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide (CID 155531125) is N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is Cc1ccc(Cn2cc(COc3ccc4cc(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]methoxy]-2-oxochromene-3-carboxamide?
The InChIKey is JUVIHJSWFPMOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O4/c1-23-8-9-26(16-24(23)2)20-39-21-29(36-37-39)22-42-30-11-10-27-17-31(34(41)43-32(27)18-30)33(40)35-28-12-14-38(15-13-28)19-25-6-4-3-5-7-25/h3-11,16-18,21,28H,12-15,19-20,22H2,1-2H3,(H,35,40).
What are the key properties of N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide?
N-(1-benzylpiperidin-4-yl)-7-[[1-[(3,4-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 5.02, 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-dimethylphenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 155531125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).