3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid

C27H30N2O6 — CID 71284965

About 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid

3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid (PubChem CID 71284965) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid
• PubChem CID: 71284965
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid
• SMILES: COc1ccc(Cn2c3c(c(O)c(C(=O)O)c2=O)CCCCc2cc(N(C)C)ccc2-3)c(OC)c1
• InChI: InChI=1S/C27H30N2O6/c1-28(2)18-10-12-20-16(13-18)7-5-6-8-21-24(20)29(26(31)23(25(21)30)27(32)33)15-17-9-11-19(34-3)14-22(17)35-4/h9-14,30H,5-8,15H2,1-4H3,(H,32,33)
• InChIKey: XLZHYZJTUQDBST-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 101.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid?

The IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid (CID 71284965) is 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid.

What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid?

The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid is COc1ccc(Cn2c3c(c(O)c(C(=O)O)c2=O)CCCCc2cc(N(C)C)ccc2-3)c(OC)c1.

What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid?

The InChIKey is XLZHYZJTUQDBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-28(2)18-10-12-20-16(13-18)7-5-6-8-21-24(20)29(26(31)23(25(21)30)27(32)33)15-17-9-11-19(34-3)14-22(17)35-4/h9-14,30H,5-8,15H2,1-4H3,(H,32,33).

What are the key properties of 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid?

3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid is sourced from PubChem (CID 71284965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).