N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C20H19N5O4 — CID 3152452

About N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3152452) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 3152452
• Molecular Formula: C20H19N5O4
• Molecular Weight: 393.40 g/mol
• Exact Mass: 393.14
• IUPAC Name: N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• SMILES: [H]/N=c1\c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCCO
• InChI: InChI=1S/C20H19N5O4/c21-17-14(19(27)22-12-13-5-3-10-29-13)11-15-18(25(17)8-4-9-26)23-16-6-1-2-7-24(16)20(15)28/h1-3,5-7,10-11,21,26H,4,8-9,12H2,(H,22,27)/b21-17+
• InChIKey: ZJZSBYWUHZLLJV-HEHNFIMWSA-N
• XLogP: 1.03
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.40
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3152452) is N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

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

The canonical SMILES for N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCCO.

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

The InChIKey is ZJZSBYWUHZLLJV-HEHNFIMWSA-N. The full InChI is InChI=1S/C20H19N5O4/c21-17-14(19(27)22-12-13-5-3-10-29-13)11-15-18(25(17)8-4-9-26)23-16-6-1-2-7-24(16)20(15)28/h1-3,5-7,10-11,21,26H,4,8-9,12H2,(H,22,27)/b21-17+.

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

N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 393.40 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-7-(3-hydroxypropyl)-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 3152452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).