N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide

C24H22N4O5 — CID 71793444

IUPACN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCn3nc(C4CC4)n(-c4ccccc4)c3=O)c(=O)oc12
InChIInChI=1S/C24H22N4O5/c1-32-19-9-5-6-16-14-18(23(30)33-20(16)19)22(29)25-12-13-27-24(31)28(17-7-3-2-4-8-17)21(26-27)15-10-11-15/h2-9,14-15H,10-13H2,1H3,(H,25,29)
InChIKeyRMHVVBPRFRJBBS-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.46
Rot. Bonds7

About N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 71793444) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID71793444
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC NameN-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCn3nc(C4CC4)n(-c4ccccc4)c3=O)c(=O)oc12
InChIInChI=1S/C24H22N4O5/c1-32-19-9-5-6-16-14-18(23(30)33-20(16)19)22(29)25-12-13-27-24(31)28(17-7-3-2-4-8-17)21(26-27)15-10-11-15/h2-9,14-15H,10-13H2,1H3,(H,25,29)
InChIKeyRMHVVBPRFRJBBS-UHFFFAOYSA-N
XLogP2.46
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.46
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-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 121139633
8-methoxy-2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]chromene-3-carboxamide
CID 121033378
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90541979
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 90542085
2,4-dichloro-N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]benzamide
CID 90541942
1-(5-chloro-2-methoxyphenyl)-3-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]urea
CID 90542095
1-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(naphthalen-1-ylmethyl)urea
CID 71793459
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90541870
N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-8-ethoxy-2-oxochromene-3-carboxamide
CID 121120267
N-ethyl-8-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 1259476
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 71793760
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-2-indol-1-ylacetamide
CID 90541860

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 71793444) is N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCCn3nc(C4CC4)n(-c4ccccc4)c3=O)c(=O)oc12.
What is the InChIKey of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is RMHVVBPRFRJBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-32-19-9-5-6-16-14-18(23(30)33-20(16)19)22(29)25-12-13-27-24(31)28(17-7-3-2-4-8-17)21(26-27)15-10-11-15/h2-9,14-15H,10-13H2,1H3,(H,25,29).
What are the key properties of N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyclopropyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 71793444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).