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

C29H41N3O5 — CID 130367060

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

tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate (PubChem CID 130367060) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
• PubChem CID: 130367060
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)CC1
• InChI: InChI=1S/C29H41N3O5/c1-28(2,3)36-26(33)31-15-13-21(14-16-31)35-25-12-11-24(22-9-7-8-10-23(22)25)30-17-19-32(20-18-30)27(34)37-29(4,5)6/h7-12,21H,13-20H2,1-6H3
• InChIKey: ANHRJEPTGOIJBJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate (CID 130367060) is tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)CC1.

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

The InChIKey is ANHRJEPTGOIJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5/c1-28(2,3)36-26(33)31-15-13-21(14-16-31)35-25-12-11-24(22-9-7-8-10-23(22)25)30-17-19-32(20-18-30)27(34)37-29(4,5)6/h7-12,21H,13-20H2,1-6H3.

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

tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate has a molecular weight of 511.66 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 130367060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).