4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid

C34H40N4O3 — CID 166927028

About 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid

4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid (PubChem CID 166927028) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid
• PubChem CID: 166927028
• Molecular Formula: C34H40N4O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.31
• IUPAC Name: 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid
• SMILES: C=Cc1cc(Oc2cc(N3CCN(CC4=C(c5ccccc5)CC(C)(C)CC4)CC3)ccc2C(=O)O)cnc1NC
• InChI: InChI=1S/C34H40N4O3/c1-5-24-19-28(22-36-32(24)35-4)41-31-20-27(11-12-29(31)33(39)40)38-17-15-37(16-18-38)23-26-13-14-34(2,3)21-30(26)25-9-7-6-8-10-25/h5-12,19-20,22H,1,13-18,21,23H2,2-4H3,(H,35,36)(H,39,40)
• InChIKey: HOIICFWVKOONAB-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid?

The IUPAC name of 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid (CID 166927028) is 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid.

What is the SMILES notation for 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid?

The canonical SMILES for 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid is C=Cc1cc(Oc2cc(N3CCN(CC4=C(c5ccccc5)CC(C)(C)CC4)CC3)ccc2C(=O)O)cnc1NC.

What is the InChIKey of 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid?

The InChIKey is HOIICFWVKOONAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-5-24-19-28(22-36-32(24)35-4)41-31-20-27(11-12-29(31)33(39)40)38-17-15-37(16-18-38)23-26-13-14-34(2,3)21-30(26)25-9-7-6-8-10-25/h5-12,19-20,22H,1,13-18,21,23H2,2-4H3,(H,35,36)(H,39,40).

What are the key properties of 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid?

4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid has a molecular weight of 552.72 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4,4-dimethyl-2-phenylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-[[5-ethenyl-6-(methylamino)-3-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 166927028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).