3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid

C29H33ClN4O4 — CID 54252104

About 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid

3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 54252104) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid
• PubChem CID: 54252104
• Molecular Formula: C29H33ClN4O4
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.22
• IUPAC Name: 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid
• SMILES: CC1=NC(COCCn2c(C)nc3ccccc32)=C(C(=O)O)C(c2ccccc2Cl)C1C(=O)NC(C)(C)C
• InChI: InChI=1S/C29H33ClN4O4/c1-17-24(27(35)33-29(3,4)5)25(19-10-6-7-11-20(19)30)26(28(36)37)22(31-17)16-38-15-14-34-18(2)32-21-12-8-9-13-23(21)34/h6-13,24-25H,14-16H2,1-5H3,(H,33,35)(H,36,37)
• InChIKey: QXMDDHJSLAKXKL-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid?

The IUPAC name of 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid (CID 54252104) is 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid.

What is the SMILES notation for 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid?

The canonical SMILES for 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid is CC1=NC(COCCn2c(C)nc3ccccc32)=C(C(=O)O)C(c2ccccc2Cl)C1C(=O)NC(C)(C)C.

What is the InChIKey of 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid?

The InChIKey is QXMDDHJSLAKXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4/c1-17-24(27(35)33-29(3,4)5)25(19-10-6-7-11-20(19)30)26(28(36)37)22(31-17)16-38-15-14-34-18(2)32-21-12-8-9-13-23(21)34/h6-13,24-25H,14-16H2,1-5H3,(H,33,35)(H,36,37).

What are the key properties of 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid?

3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 537.06 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(tert-butylcarbamoyl)-4-(2-chlorophenyl)-2-methyl-6-[2-(2-methylbenzimidazol-1-yl)ethoxymethyl]-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 54252104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).