1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid

C25H28Cl2N2O2 — CID 166534598

About 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid

1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid (PubChem CID 166534598) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
• PubChem CID: 166534598
• Molecular Formula: C25H28Cl2N2O2
• Molecular Weight: 459.42 g/mol
• Exact Mass: 458.15
• IUPAC Name: 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
• SMILES: Cc1cc(C2CN(c3c(Cl)cccc3Cl)C2)cc2c1C(N1CCC(C(=O)O)CC1)CC2
• InChI: InChI=1S/C25H28Cl2N2O2/c1-15-11-18(19-13-29(14-19)24-20(26)3-2-4-21(24)27)12-17-5-6-22(23(15)17)28-9-7-16(8-10-28)25(30)31/h2-4,11-12,16,19,22H,5-10,13-14H2,1H3,(H,30,31)
• InChIKey: BCJSFCPSPRNTOV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 43.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.42
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid (CID 166534598) is 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid is Cc1cc(C2CN(c3c(Cl)cccc3Cl)C2)cc2c1C(N1CCC(C(=O)O)CC1)CC2.

What is the InChIKey of 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?

The InChIKey is BCJSFCPSPRNTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c1-15-11-18(19-13-29(14-19)24-20(26)3-2-4-21(24)27)12-17-5-6-22(23(15)17)28-9-7-16(8-10-28)25(30)31/h2-4,11-12,16,19,22H,5-10,13-14H2,1H3,(H,30,31).

What are the key properties of 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid?

1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid has a molecular weight of 459.42 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 166534598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).