2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

C34H39ClN4O3 — CID 67227973

About 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid

2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 67227973) has the molecular formula C34H39ClN4O3 and a molecular weight of 587.16 g/mol. Its IUPAC name is 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
• PubChem CID: 67227973
• Molecular Formula: C34H39ClN4O3
• Molecular Weight: 587.16 g/mol
• Exact Mass: 586.27
• IUPAC Name: 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cnc(N)c(C5CC5)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C34H39ClN4O3/c1-34(2)12-11-24(30(19-34)23-5-7-25(35)8-6-23)21-38-13-15-39(16-14-38)26-9-10-28(33(40)41)31(17-26)42-27-18-29(22-3-4-22)32(36)37-20-27/h5-10,17-18,20,22H,3-4,11-16,19,21H2,1-2H3,(H2,36,37)(H,40,41)
• InChIKey: KBNBUDGOFCIKRY-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 91.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The IUPAC name of 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid (CID 67227973) is 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid.

What is the SMILES notation for 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The canonical SMILES for 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4cnc(N)c(C5CC5)c4)c3)CC2)=C(c2ccc(Cl)cc2)C1.

What is the InChIKey of 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

The InChIKey is KBNBUDGOFCIKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O3/c1-34(2)12-11-24(30(19-34)23-5-7-25(35)8-6-23)21-38-13-15-39(16-14-38)26-9-10-28(33(40)41)31(17-26)42-27-18-29(22-3-4-22)32(36)37-20-27/h5-10,17-18,20,22H,3-4,11-16,19,21H2,1-2H3,(H2,36,37)(H,40,41).

What are the key properties of 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid?

2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 587.16 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 67227973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).