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

C28H31N5O5 — CID 4015762

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

7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 4015762) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 4015762
• Molecular Formula: C28H31N5O5
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.23
• IUPAC Name: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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)n3cccc(C)c3nc2n1CCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C28H31N5O5/c1-17-6-4-11-33-25(17)31-26-21(28(33)35)15-20(27(34)30-16-19-7-5-13-38-19)24(29)32(26)12-10-18-8-9-22(36-2)23(14-18)37-3/h4,6,8-9,11,14-15,19,29H,5,7,10,12-13,16H2,1-3H3,(H,30,34)/b29-24+
• InChIKey: OKNNYFBGZAFSPA-RMLRFSFXSA-N
• XLogP: 2.61
• TPSA: 119.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 4015762) is 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-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)n3cccc(C)c3nc2n1CCc1ccc(OC)c(OC)c1.

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

The InChIKey is OKNNYFBGZAFSPA-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-17-6-4-11-33-25(17)31-26-21(28(33)35)15-20(27(34)30-16-19-7-5-13-38-19)24(29)32(26)12-10-18-8-9-22(36-2)23(14-18)37-3/h4,6,8-9,11,14-15,19,29H,5,7,10,12-13,16H2,1-3H3,(H,30,34)/b29-24+.

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

7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 4015762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).