2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide

C22H26N4O4 — CID 171912792

About 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide

2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide (PubChem CID 171912792) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide.

Molecular Properties

• Compound Name: 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
• PubChem CID: 171912792
• Molecular Formula: C22H26N4O4
• Molecular Weight: 410.47 g/mol
• Exact Mass: 410.20
• IUPAC Name: 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
• SMILES: Cc1c(OC(C)C(=O)NCc2nncn2C(C)C)ccc2c3c(c(=O)oc12)CCC3
• InChI: InChI=1S/C22H26N4O4/c1-12(2)26-11-24-25-19(26)10-23-21(27)14(4)29-18-9-8-16-15-6-5-7-17(15)22(28)30-20(16)13(18)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,23,27)
• InChIKey: LYTLGQHJEIXXEX-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 99.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.47
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?

The IUPAC name of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide (CID 171912792) is 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide.

What is the SMILES notation for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?

The canonical SMILES for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide is Cc1c(OC(C)C(=O)NCc2nncn2C(C)C)ccc2c3c(c(=O)oc12)CCC3.

What is the InChIKey of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?

The InChIKey is LYTLGQHJEIXXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-12(2)26-11-24-25-19(26)10-23-21(27)14(4)29-18-9-8-16-15-6-5-7-17(15)22(28)30-20(16)13(18)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,23,27).

What are the key properties of 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide?

2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide has a molecular weight of 410.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide is sourced from PubChem (CID 171912792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).