4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid

C34H39ClN4O3 — CID 153381856

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid (PubChem CID 153381856) has the molecular formula C34H39ClN4O3 and a molecular weight of 587.16 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid
• PubChem CID: 153381856
• Molecular Formula: C34H39ClN4O3
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.27
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(OC4(C)C=Nc5[nH]ccc5C4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C34H39ClN4O3/c1-33(2)12-10-25(29(20-33)23-4-6-26(35)7-5-23)21-38-14-16-39(17-15-38)27-8-9-28(32(40)41)30(18-27)42-34(3)19-24-11-13-36-31(24)37-22-34/h4-9,11,13,18,22,36H,10,12,14-17,19-21H2,1-3H3,(H,40,41)
• InChIKey: OZQCYMZKOHRDGE-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 81.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid (CID 153381856) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(OC4(C)C=Nc5[nH]ccc5C4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid?

The InChIKey is OZQCYMZKOHRDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O3/c1-33(2)12-10-25(29(20-33)23-4-6-26(35)7-5-23)21-38-14-16-39(17-15-38)27-8-9-28(32(40)41)30(18-27)42-34(3)19-24-11-13-36-31(24)37-22-34/h4-9,11,13,18,22,36H,10,12,14-17,19-21H2,1-3H3,(H,40,41).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid has a molecular weight of 587.16 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(5-methyl-1,4-dihydropyrrolo[2,3-b]pyridin-5-yl)oxy]benzoic acid is sourced from PubChem (CID 153381856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).