3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid

C24H28N2O6 — CID 70176185

IUPAC3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid
SMILESO=C(O)c1ccc(C(=O)NC23CCC(CC2)C3)c(C(=O)NC23CCC(CC2)C3)c1C(=O)O
InChIInChI=1S/C24H28N2O6/c27-19(25-23-7-3-13(11-23)4-8-23)15-1-2-16(21(29)30)18(22(31)32)17(15)20(28)26-24-9-5-14(12-24)6-10-24/h1-2,13-14H,3-12H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyLHUBEDGXNHLISE-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.21
Rot. Bonds6

About 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid

3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid (PubChem CID 70176185) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid.

Molecular Properties

Compound Name3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid
PubChem CID70176185
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid
SMILESO=C(O)c1ccc(C(=O)NC23CCC(CC2)C3)c(C(=O)NC23CCC(CC2)C3)c1C(=O)O
InChIInChI=1S/C24H28N2O6/c27-19(25-23-7-3-13(11-23)4-8-23)15-1-2-16(21(29)30)18(22(31)32)17(15)20(28)26-24-9-5-14(12-24)6-10-24/h1-2,13-14H,3-12H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyLHUBEDGXNHLISE-UHFFFAOYSA-N
XLogP3.21
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-bicyclo[2.2.1]heptanyl)-2-sulfanylbenzamide
CID 90825858
2-N,4-N,6-N-tris(1-bicyclo[2.2.1]heptanyl)pyrimidine-2,4,6-tricarboxamide
CID 171722602
2-N,4-N,6-N-tris(1-bicyclo[2.2.2]octanyl)-1,3,5-triazine-2,4,6-tricarboxamide
CID 171722638
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
N-(1-bicyclo[2.2.1]heptanyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
CID 146088861
benzene-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173173883
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
phenyl N-(1-bicyclo[2.2.2]octanyl)carbamate
CID 170173348
N-(1-adamantyl)-4-hydroxy-2-methylbenzamide
CID 103863609
N-(1-adamantyl)-4-chloro-2-fluorobenzamide
CID 46697450
N-(1-adamantyl)-4-fluoro-2-methylbenzamide
CID 115745078

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid?
The IUPAC name of 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid (CID 70176185) is 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid.
What is the SMILES notation for 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid?
The canonical SMILES for 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid is O=C(O)c1ccc(C(=O)NC23CCC(CC2)C3)c(C(=O)NC23CCC(CC2)C3)c1C(=O)O.
What is the InChIKey of 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid?
The InChIKey is LHUBEDGXNHLISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c27-19(25-23-7-3-13(11-23)4-8-23)15-1-2-16(21(29)30)18(22(31)32)17(15)20(28)26-24-9-5-14(12-24)6-10-24/h1-2,13-14H,3-12H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid?
3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid has a molecular weight of 440.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(1-bicyclo[2.2.1]heptanylcarbamoyl)phthalic acid is sourced from PubChem (CID 70176185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).