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

C23H26N2O7 — CID 174724322

IUPAC1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
SMILESCC(C)CNC1C(C(=O)O)=CC=CC1(C)C(=O)O.O=C(O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H19NO4.C10H7NO3/c1-8(2)7-14-10-9(11(15)16)5-4-6-13(10,3)12(17)18;12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h4-6,8,10,14H,7H2,1-3H3,(H,15,16)(H,17,18);1-5H,(H,11,12)(H,13,14)
InChIKeyNLOIECBKRJZPHV-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.50
Rot. Bonds6

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

1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid (PubChem CID 174724322) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
PubChem CID174724322
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Name1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
SMILESCC(C)CNC1C(C(=O)O)=CC=CC1(C)C(=O)O.O=C(O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H19NO4.C10H7NO3/c1-8(2)7-14-10-9(11(15)16)5-4-6-13(10,3)12(17)18;12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h4-6,8,10,14H,7H2,1-3H3,(H,15,16)(H,17,18);1-5H,(H,11,12)(H,13,14)
InChIKeyNLOIECBKRJZPHV-UHFFFAOYSA-N
XLogP2.50
TPSA156.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid (CID 174724322) is 1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid is CC(C)CNC1C(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-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?
The InChIKey is NLOIECBKRJZPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4.C10H7NO3/c1-8(2)7-14-10-9(11(15)16)5-4-6-13(10,3)12(17)18;12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h4-6,8,10,14H,7H2,1-3H3,(H,15,16)(H,17,18);1-5H,(H,11,12)(H,13,14).
What are the key properties of 1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid?
1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid has a molecular weight of 442.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylpropylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 174724322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).