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

C29H28N6O4 — CID 3330549

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3330549) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 3330549
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-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)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
• InChI: InChI=1S/C29H28N6O4/c1-18-6-5-13-34-26(18)33-27-22(29(34)37)15-21(25(30)35(27)17-20-7-4-11-31-16-20)28(36)32-12-10-19-8-9-23(38-2)24(14-19)39-3/h4-9,11,13-16,30H,10,12,17H2,1-3H3,(H,32,36)/b30-25+
• InChIKey: YTRPGNFADFGSGF-QCWLDUFUSA-N
• XLogP: 2.87
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	2.87
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 N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3330549) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-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 N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-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)NCCc2ccc(OC)c(OC)c2)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1.

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

The InChIKey is YTRPGNFADFGSGF-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-18-6-5-13-34-26(18)33-27-22(29(34)37)15-21(25(30)35(27)17-20-7-4-11-31-16-20)28(36)32-12-10-19-8-9-23(38-2)24(14-19)39-3/h4-9,11,13-16,30H,10,12,17H2,1-3H3,(H,32,36)/b30-25+.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-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 524.58 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-11-methyl-2-oxo-7-(pyridin-3-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 3330549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).