5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C25H24N4O5 — CID 90541012

IUPAC5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCOc1cccc2cc(C(=O)N3CCCC(c4nn(C)c(=O)n4-c4ccccc4)C3)c(=O)oc12
InChIInChI=1S/C25H24N4O5/c1-27-25(32)29(18-10-4-3-5-11-18)22(26-27)17-9-7-13-28(15-17)23(30)19-14-16-8-6-12-20(33-2)21(16)34-24(19)31/h3-6,8,10-12,14,17H,7,9,13,15H2,1-2H3
InChIKeyHKXGVQAIHXYKSA-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.71
Rot. Bonds4

About 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90541012) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
PubChem CID90541012
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
SMILESCOc1cccc2cc(C(=O)N3CCCC(c4nn(C)c(=O)n4-c4ccccc4)C3)c(=O)oc12
InChIInChI=1S/C25H24N4O5/c1-27-25(32)29(18-10-4-3-5-11-18)22(26-27)17-9-7-13-28(15-17)23(30)19-14-16-8-6-12-20(33-2)21(16)34-24(19)31/h3-6,8,10-12,14,17H,7,9,13,15H2,1-2H3
InChIKeyHKXGVQAIHXYKSA-UHFFFAOYSA-N
XLogP2.71
TPSA99.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
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 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 90541012) is 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is COc1cccc2cc(C(=O)N3CCCC(c4nn(C)c(=O)n4-c4ccccc4)C3)c(=O)oc12.
What is the InChIKey of 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
The InChIKey is HKXGVQAIHXYKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-27-25(32)29(18-10-4-3-5-11-18)22(26-27)17-9-7-13-28(15-17)23(30)19-14-16-8-6-12-20(33-2)21(16)34-24(19)31/h3-6,8,10-12,14,17H,7,9,13,15H2,1-2H3.
What are the key properties of 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?
5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 460.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).