1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid

C30H38N2O4 — CID 163259652

About 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid

1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 163259652) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 163259652
• Molecular Formula: C30H38N2O4
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.28
• IUPAC Name: 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid
• SMILES: CC(c1cccc2c(C#CC3CCN(C(=O)OC(C)(C)C)CC3)cccc12)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C30H38N2O4/c1-21(31-19-15-24(16-20-31)28(33)34)25-8-6-9-26-23(7-5-10-27(25)26)12-11-22-13-17-32(18-14-22)29(35)36-30(2,3)4/h5-10,21-22,24H,13-20H2,1-4H3,(H,33,34)
• InChIKey: JVFPRRACFCQHAN-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid (CID 163259652) is 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid is CC(c1cccc2c(C#CC3CCN(C(=O)OC(C)(C)C)CC3)cccc12)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid?

The InChIKey is JVFPRRACFCQHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-21(31-19-15-24(16-20-31)28(33)34)25-8-6-9-26-23(7-5-10-27(25)26)12-11-22-13-17-32(18-14-22)29(35)36-30(2,3)4/h5-10,21-22,24H,13-20H2,1-4H3,(H,33,34).

What are the key properties of 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid?

1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 490.64 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethynyl]naphthalen-1-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 163259652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).