ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate

C25H28N2O5 — CID 55682556

About ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate

ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate (PubChem CID 55682556) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
• PubChem CID: 55682556
• Molecular Formula: C25H28N2O5
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.20
• IUPAC Name: ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate
• SMILES: CCOC(=O)Nc1ccc2c(CN(Cc3ccc(C4CC4C)o3)C3CC3)cc(=O)oc2c1
• InChI: InChI=1S/C25H28N2O5/c1-3-30-25(29)26-17-4-8-20-16(11-24(28)32-23(20)12-17)13-27(18-5-6-18)14-19-7-9-22(31-19)21-10-15(21)2/h4,7-9,11-12,15,18,21H,3,5-6,10,13-14H2,1-2H3,(H,26,29)
• InChIKey: WSCAPGJDQWYSCS-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 84.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate?

The IUPAC name of ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate (CID 55682556) is ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate.

What is the SMILES notation for ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate?

The canonical SMILES for ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate is CCOC(=O)Nc1ccc2c(CN(Cc3ccc(C4CC4C)o3)C3CC3)cc(=O)oc2c1.

What is the InChIKey of ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate?

The InChIKey is WSCAPGJDQWYSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-30-25(29)26-17-4-8-20-16(11-24(28)32-23(20)12-17)13-27(18-5-6-18)14-19-7-9-22(31-19)21-10-15(21)2/h4,7-9,11-12,15,18,21H,3,5-6,10,13-14H2,1-2H3,(H,26,29).

What are the key properties of ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate?

ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[4-[[cyclopropyl-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]amino]methyl]-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 55682556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).