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

C27H26N6O5 — CID 18822157

About 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-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-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 18822157) has the molecular formula C27H26N6O5 and a molecular weight of 514.54 g/mol. Its IUPAC name is 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-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: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 18822157
• Molecular Formula: C27H26N6O5
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.20
• IUPAC Name: 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-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)Nc2cc(C)on2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H26N6O5/c1-15-6-5-10-33-24(15)30-25-19(27(33)35)14-18(26(34)29-22-12-16(2)38-31-22)23(28)32(25)11-9-17-7-8-20(36-3)21(13-17)37-4/h5-8,10,12-14,28H,9,11H2,1-4H3,(H,29,31,34)/b28-23+
• InChIKey: PCDCKIIMYBKYID-WEMUOSSPSA-N
• XLogP: 3.25
• TPSA: 136.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-N-(5-methyl-1,2-oxazol-3-yl)-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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 18822157) is 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-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 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-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)Nc2cc(C)on2)cc2c(=O)n3cccc(C)c3nc2n1CCc1ccc(OC)c(OC)c1.

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

The InChIKey is PCDCKIIMYBKYID-WEMUOSSPSA-N. The full InChI is InChI=1S/C27H26N6O5/c1-15-6-5-10-33-24(15)30-25-19(27(33)35)14-18(26(34)29-22-12-16(2)38-31-22)23(28)32(25)11-9-17-7-8-20(36-3)21(13-17)37-4/h5-8,10,12-14,28H,9,11H2,1-4H3,(H,29,31,34)/b28-23+.

What are the key properties of 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2-oxo-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-N-(5-methyl-1,2-oxazol-3-yl)-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 514.54 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-N-(5-methyl-1,2-oxazol-3-yl)-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 18822157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).