ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate

C25H25N5O5 — CID 3252991

About ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate (PubChem CID 3252991) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
• PubChem CID: 3252991
• Molecular Formula: C25H25N5O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.19
• IUPAC Name: ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
• SMILES: [H]/N=c1\c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
• InChI: InChI=1S/C25H25N5O5/c1-2-34-25(33)16-8-11-28(12-9-16)23(31)18-14-19-22(27-20-7-3-4-10-29(20)24(19)32)30(21(18)26)15-17-6-5-13-35-17/h3-7,10,13-14,16,26H,2,8-9,11-12,15H2,1H3/b26-21+
• InChIKey: CIHHDFLYSZBXHP-YYADALCUSA-N
• XLogP: 2.19
• TPSA: 122.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate (CID 3252991) is ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate is [H]/N=c1\c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1.

What is the InChIKey of ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?

The InChIKey is CIHHDFLYSZBXHP-YYADALCUSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-2-34-25(33)16-8-11-28(12-9-16)23(31)18-14-19-22(27-20-7-3-4-10-29(20)24(19)32)30(21(18)26)15-17-6-5-13-35-17/h3-7,10,13-14,16,26H,2,8-9,11-12,15H2,1H3/b26-21+.

What are the key properties of ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?

ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[7-(furan-2-ylmethyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 3252991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).