tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate

C30H43N3O5 — CID 130377936

About tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate (PubChem CID 130377936) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate
• PubChem CID: 130377936
• Molecular Formula: C30H43N3O5
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.32
• IUPAC Name: tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)CC1
• InChI: InChI=1S/C30H43N3O5/c1-29(2,3)37-27(35)32-15-13-21(14-16-32)26(34)24-11-12-25(23-10-8-7-9-22(23)24)31-17-19-33(20-18-31)28(36)38-30(4,5)6/h7-12,21,26,34H,13-20H2,1-6H3
• InChIKey: LXMDBBKOFCKQMD-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate (CID 130377936) is tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)CC1.

What is the InChIKey of tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate?

The InChIKey is LXMDBBKOFCKQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-29(2,3)37-27(35)32-15-13-21(14-16-32)26(34)24-11-12-25(23-10-8-7-9-22(23)24)31-17-19-33(20-18-31)28(36)38-30(4,5)6/h7-12,21,26,34H,13-20H2,1-6H3.

What are the key properties of tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate has a molecular weight of 525.69 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]naphthalen-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 130377936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).