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

C22H24N4O5 — CID 90540756

IUPAC4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCOc1cccc2cc(C(=O)N3CCC(c4nn(C)c(=O)n4C4CC4)CC3)c(=O)oc12
InChIInChI=1S/C22H24N4O5/c1-24-22(29)26(15-6-7-15)19(23-24)13-8-10-25(11-9-13)20(27)16-12-14-4-3-5-17(30-2)18(14)31-21(16)28/h3-5,12-13,15H,6-11H2,1-2H3
InChIKeyGLDQZXROACNGSM-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.05
Rot. Bonds4

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

4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 90540756) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID90540756
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCOc1cccc2cc(C(=O)N3CCC(c4nn(C)c(=O)n4C4CC4)CC3)c(=O)oc12
InChIInChI=1S/C22H24N4O5/c1-24-22(29)26(15-6-7-15)19(23-24)13-8-10-25(11-9-13)20(27)16-12-14-4-3-5-17(30-2)18(14)31-21(16)28/h3-5,12-13,15H,6-11H2,1-2H3
InChIKeyGLDQZXROACNGSM-UHFFFAOYSA-N
XLogP2.05
TPSA99.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 90540756) is 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is COc1cccc2cc(C(=O)N3CCC(c4nn(C)c(=O)n4C4CC4)CC3)c(=O)oc12.
What is the InChIKey of 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is GLDQZXROACNGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-24-22(29)26(15-6-7-15)19(23-24)13-8-10-25(11-9-13)20(27)16-12-14-4-3-5-17(30-2)18(14)31-21(16)28/h3-5,12-13,15H,6-11H2,1-2H3.
What are the key properties of 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 424.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-(8-methoxy-2-oxochromene-3-carbonyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).