4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid

C31H38N2O5 — CID 67020865

About 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid

4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 67020865) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
• PubChem CID: 67020865
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
• SMILES: CC1(C)CCC(C)(C)c2c(N3CCN(CCC(=O)O)CC3)cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc21
• InChI: InChI=1S/C31H38N2O5/c1-30(2)12-13-31(3,4)28-24(30)19-23(26(34)10-7-21-5-8-22(9-6-21)29(37)38)20-25(28)33-17-15-32(16-18-33)14-11-27(35)36/h5-6,8-9,19-20,26,34H,11-18H2,1-4H3,(H,35,36)(H,37,38)
• InChIKey: DYBWQRJXABCLKY-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid?

The IUPAC name of 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 67020865) is 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

What is the SMILES notation for 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid?

The canonical SMILES for 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid is CC1(C)CCC(C)(C)c2c(N3CCN(CCC(=O)O)CC3)cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc21.

What is the InChIKey of 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid?

The InChIKey is DYBWQRJXABCLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-30(2)12-13-31(3,4)28-24(30)19-23(26(34)10-7-21-5-8-22(9-6-21)29(37)38)20-25(28)33-17-15-32(16-18-33)14-11-27(35)36/h5-6,8-9,19-20,26,34H,11-18H2,1-4H3,(H,35,36)(H,37,38).

What are the key properties of 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid?

4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 518.65 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(2-carboxyethyl)piperazin-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 67020865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).