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

C23H23N5O3 — CID 3151417

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

6-imino-7-(2-methoxyethyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3151417) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 6-imino-7-(2-methoxyethyl)-2-oxo-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-7-(2-methoxyethyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 3151417
• Molecular Formula: C23H23N5O3
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.18
• IUPAC Name: 6-imino-7-(2-methoxyethyl)-2-oxo-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)n3ccccc3nc2n1CCOC
• InChI: InChI=1S/C23H23N5O3/c1-31-14-13-28-20(24)17(22(29)25-11-10-16-7-3-2-4-8-16)15-18-21(28)26-19-9-5-6-12-27(19)23(18)30/h2-9,12,15,24H,10-11,13-14H2,1H3,(H,25,29)/b24-20+
• InChIKey: RTZAPIUQWNTXDM-HIXSDJFHSA-N
• XLogP: 1.75
• TPSA: 101.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	1.75
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-7-(2-methoxyethyl)-2-oxo-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-7-(2-methoxyethyl)-2-oxo-N-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3151417) is 6-imino-7-(2-methoxyethyl)-2-oxo-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-7-(2-methoxyethyl)-2-oxo-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-7-(2-methoxyethyl)-2-oxo-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)n3ccccc3nc2n1CCOC.

What is the InChIKey of 6-imino-7-(2-methoxyethyl)-2-oxo-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 RTZAPIUQWNTXDM-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-31-14-13-28-20(24)17(22(29)25-11-10-16-7-3-2-4-8-16)15-18-21(28)26-19-9-5-6-12-27(19)23(18)30/h2-9,12,15,24H,10-11,13-14H2,1H3,(H,25,29)/b24-20+.

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

6-imino-7-(2-methoxyethyl)-2-oxo-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 417.47 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-7-(2-methoxyethyl)-2-oxo-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 3151417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).