tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate

C38H52N4O4 — CID 162170150

About tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate

tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate (PubChem CID 162170150) has the molecular formula C38H52N4O4 and a molecular weight of 628.86 g/mol. Its IUPAC name is tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate
• PubChem CID: 162170150
• Molecular Formula: C38H52N4O4
• Molecular Weight: 628.86 g/mol
• Exact Mass: 628.40
• IUPAC Name: tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate
• SMILES: CC(C)(C)OC(=O)CCCCCc1ccc(-c2ccnc(Nc3cccc(CC4CCN(CC(=O)OC(C)(C)C)CC4)c3)c2)cn1
• InChI: InChI=1S/C38H52N4O4/c1-37(2,3)45-35(43)14-9-7-8-12-32-16-15-31(26-40-32)30-17-20-39-34(25-30)41-33-13-10-11-29(24-33)23-28-18-21-42(22-19-28)27-36(44)46-38(4,5)6/h10-11,13,15-17,20,24-26,28H,7-9,12,14,18-19,21-23,27H2,1-6H3,(H,39,41)
• InChIKey: ZNRIDHKHDVFLQO-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.86
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate?

The IUPAC name of tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate (CID 162170150) is tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate.

What is the SMILES notation for tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate?

The canonical SMILES for tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate is CC(C)(C)OC(=O)CCCCCc1ccc(-c2ccnc(Nc3cccc(CC4CCN(CC(=O)OC(C)(C)C)CC4)c3)c2)cn1.

What is the InChIKey of tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate?

The InChIKey is ZNRIDHKHDVFLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O4/c1-37(2,3)45-35(43)14-9-7-8-12-32-16-15-31(26-40-32)30-17-20-39-34(25-30)41-33-13-10-11-29(24-33)23-28-18-21-42(22-19-28)27-36(44)46-38(4,5)6/h10-11,13,15-17,20,24-26,28H,7-9,12,14,18-19,21-23,27H2,1-6H3,(H,39,41).

What are the key properties of tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate?

tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate has a molecular weight of 628.86 g/mol, XLogP of 7.93, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[2-[3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]anilino]-4-pyridinyl]-2-pyridinyl]hexanoate is sourced from PubChem (CID 162170150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).