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

C26H27N5O3 — CID 2928031

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

6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 2928031) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 2928031
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-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)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1
• InChI: InChI=1S/C26H27N5O3/c1-17-7-5-13-30-23(17)29-24-21(26(30)33)15-20(22(27)31(24)16-19-10-6-14-34-19)25(32)28-12-11-18-8-3-2-4-9-18/h2-5,7-9,13,15,19,27H,6,10-12,14,16H2,1H3,(H,28,32)/b27-22+
• InChIKey: OZWDXVRONCPEGN-HPNDGRJYSA-N
• XLogP: 2.59
• TPSA: 101.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 2928031) is 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-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 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-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)NCCc2ccccc2)cc2c(=O)n3cccc(C)c3nc2n1CC1CCCO1.

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

The InChIKey is OZWDXVRONCPEGN-HPNDGRJYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-17-7-5-13-30-23(17)29-24-21(26(30)33)15-20(22(27)31(24)16-19-10-6-14-34-19)25(32)28-12-11-18-8-3-2-4-9-18/h2-5,7-9,13,15,19,27H,6,10-12,14,16H2,1H3,(H,28,32)/b27-22+.

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

6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-11-methyl-2-oxo-7-(oxolan-2-ylmethyl)-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 2928031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).