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

IUPACtert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
SMILESCOc1c(C=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(OC(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=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)
InChIKeyZYOJLIRXTQJCEX-UHFFFAOYSA-N
MW631.77 g/mol
LogP7.67
Rot. Bonds9

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 Nametert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
PubChem CID87313919
Molecular FormulaC36H45N3O7
Molecular Weight631.77 g/mol
Exact Mass631.33
IUPAC Nametert-butyl [4-[[4-[5-[(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamoyl]-2-methylphenoxy]-2-pyridinyl]methyl]piperidin-1-yl] carbonate
SMILESCOc1c(C=O)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(Oc2ccnc(CC3CCN(OC(=O)OC(C)(C)C)CC3)c2)c1
InChIInChI=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)
InChIKeyZYOJLIRXTQJCEX-UHFFFAOYSA-N
XLogP7.67
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).