tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate

C36H45N3O7 — CID 87313919

About tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate

tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate (PubChem CID 87313919) has the molecular formula C36H45N3O7 and a molecular weight of 631.77 g/mol. Its IUPAC name is tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
• PubChem CID: 87313919
• Molecular Formula: C36H45N3O7
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.33
• IUPAC Name: tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
• SMILES: COc1c(C=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(OC(=O)OC(C)(C)C)CC3)c2)c1
• InChI: InChI=1S/C36H45N3O7/c1-23-9-10-25(33(41)38-30-20-27(35(2,3)4)18-26(22-40)32(30)43-8)19-31(23)44-29-11-14-37-28(21-29)17-24-12-15-39(16-13-24)46-34(42)45-36(5,6)7/h9-11,14,18-22,24H,12-13,15-17H2,1-8H3,(H,38,41)
• InChIKey: ZYOJLIRXTQJCEX-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?

The IUPAC name of tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate (CID 87313919) is tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate.

What is the SMILES notation for tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?

The canonical SMILES for tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate is COc1c(C=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(OC(=O)OC(C)(C)C)CC3)c2)c1.

What is the InChIKey of tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?

The InChIKey is ZYOJLIRXTQJCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O7/c1-23-9-10-25(33(41)38-30-20-27(35(2,3)4)18-26(22-40)32(30)43-8)19-31(23)44-29-11-14-37-28(21-29)17-24-12-15-39(16-13-24)46-34(42)45-36(5,6)7/h9-11,14,18-22,24H,12-13,15-17H2,1-8H3,(H,38,41).

What are the key properties of tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate?

tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate has a molecular weight of 631.77 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 87313919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).