4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid

C34H39ClN4O3 — CID 146404095

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid (PubChem CID 146404095) 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-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid
• PubChem CID: 146404095
• 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-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid
• SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(N4CCCOc5ncccc54)c3)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C34H39ClN4O3/c1-34(2)13-12-25(29(22-34)24-6-8-26(35)9-7-24)23-37-16-18-38(19-17-37)27-10-11-28(33(40)41)31(21-27)39-15-4-20-42-32-30(39)5-3-14-36-32/h3,5-11,14,21H,4,12-13,15-20,22-23H2,1-2H3,(H,40,41)
• InChIKey: QCXIPYBVRWQXEK-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.16
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid (CID 146404095) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid is CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(N4CCCOc5ncccc54)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-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid?

The InChIKey is QCXIPYBVRWQXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O3/c1-34(2)13-12-25(29(22-34)24-6-8-26(35)9-7-24)23-37-16-18-38(19-17-37)27-10-11-28(33(40)41)31(21-27)39-15-4-20-42-32-30(39)5-3-14-36-32/h3,5-11,14,21H,4,12-13,15-20,22-23H2,1-2H3,(H,40,41).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid has a molecular weight of 587.16 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid is sourced from PubChem (CID 146404095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).