2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C31H33N3O4 — CID 5276121

IUPAC2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC1(C)C(CC(=O)O)CC1c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C31H33N3O4/c1-31(2)21(17-28(35)36)16-23(31)25-12-8-18-14-19(9-11-24(18)32-25)29-33-26-15-20(30(37)38)10-13-27(26)34(29)22-6-4-3-5-7-22/h8-15,21-23H,3-7,16-17H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyMMANKFKBTGWHHJ-UHFFFAOYSA-N
MW511.62 g/mol
LogP7.06
Rot. Bonds6

About 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276121) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276121
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Name2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCC1(C)C(CC(=O)O)CC1c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C31H33N3O4/c1-31(2)21(17-28(35)36)16-23(31)25-12-8-18-14-19(9-11-24(18)32-25)29-33-26-15-20(30(37)38)10-13-27(26)34(29)22-6-4-3-5-7-22/h8-15,21-23H,3-7,16-17H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyMMANKFKBTGWHHJ-UHFFFAOYSA-N
XLogP7.06
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276121) is 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is CC1(C)C(CC(=O)O)CC1c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1.
What is the InChIKey of 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is MMANKFKBTGWHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-31(2)21(17-28(35)36)16-23(31)25-12-8-18-14-19(9-11-24(18)32-25)29-33-26-15-20(30(37)38)10-13-27(26)34(29)22-6-4-3-5-7-22/h8-15,21-23H,3-7,16-17H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(carboxymethyl)-2,2-dimethylcyclobutyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).