1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid

C22H24N2O7 — CID 174724306

About 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid

1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid (PubChem CID 174724306) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
• PubChem CID: 174724306
• Molecular Formula: C22H24N2O7
• Molecular Weight: 428.44 g/mol
• Exact Mass: 428.16
• IUPAC Name: 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
• SMILES: CC(C)NC1C(C(=O)O)=CC=CC1(C)C(=O)O.O=C(O)c1c[nH]c(=O)c2ccccc12
• InChI: InChI=1S/C12H17NO4.C10H7NO3/c1-7(2)13-9-8(10(14)15)5-4-6-12(9,3)11(16)17;12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h4-7,9,13H,1-3H3,(H,14,15)(H,16,17);1-5H,(H,11,12)(H,13,14)
• InChIKey: DMMRBUFBFJGLDA-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 156.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.44
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?

The IUPAC name of 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid (CID 174724306) is 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid.

What is the SMILES notation for 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?

The canonical SMILES for 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid is CC(C)NC1C(C(=O)O)=CC=CC1(C)C(=O)O.O=C(O)c1c[nH]c(=O)c2ccccc12.

What is the InChIKey of 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?

The InChIKey is DMMRBUFBFJGLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4.C10H7NO3/c1-7(2)13-9-8(10(14)15)5-4-6-12(9,3)11(16)17;12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h4-7,9,13H,1-3H3,(H,14,15)(H,16,17);1-5H,(H,11,12)(H,13,14).

What are the key properties of 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?

1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 174724306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).