tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

C52H66N4O8 — CID 123602020

IUPACtert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCc1cc(C=CCCN2CCCC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cc1c(OC2CC(OC(=O)c3ccccc3)CC(COC(=O)c3ccccc3)O2)n[nH]c1C(C)C
InChIInChI=1S/C52H66N4O8/c1-36(2)46-44(31-41-22-21-38(30-37(41)3)16-13-14-26-55-27-15-23-52(35-55)24-28-56(29-25-52)50(59)64-51(4,5)6)47(54-53-46)63-45-33-42(62-49(58)40-19-11-8-12-20-40)32-43(61-45)34-60-48(57)39-17-9-7-10-18-39/h7-13,16-22,30,36,42-43,45H,14-15,23-29,31-35H2,1-6H3,(H,53,54)
InChIKeyPQMZNLFBFBNZON-UHFFFAOYSA-N
MW875.12 g/mol
LogP9.92
Rot. Bonds14

About tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 123602020) has the molecular formula C52H66N4O8 and a molecular weight of 875.12 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID123602020
Molecular FormulaC52H66N4O8
Molecular Weight875.12 g/mol
Exact Mass874.49
IUPAC Nametert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCc1cc(C=CCCN2CCCC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cc1c(OC2CC(OC(=O)c3ccccc3)CC(COC(=O)c3ccccc3)O2)n[nH]c1C(C)C
InChIInChI=1S/C52H66N4O8/c1-36(2)46-44(31-41-22-21-38(30-37(41)3)16-13-14-26-55-27-15-23-52(35-55)24-28-56(29-25-52)50(59)64-51(4,5)6)47(54-53-46)63-45-33-42(62-49(58)40-19-11-8-12-20-40)32-43(61-45)34-60-48(57)39-17-9-7-10-18-39/h7-13,16-22,30,36,42-43,45H,14-15,23-29,31-35H2,1-6H3,(H,53,54)
InChIKeyPQMZNLFBFBNZON-UHFFFAOYSA-N
XLogP9.92
TPSA132.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.12
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 123602020) is tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is Cc1cc(C=CCCN2CCCC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cc1c(OC2CC(OC(=O)c3ccccc3)CC(COC(=O)c3ccccc3)O2)n[nH]c1C(C)C.
What is the InChIKey of tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is PQMZNLFBFBNZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N4O8/c1-36(2)46-44(31-41-22-21-38(30-37(41)3)16-13-14-26-55-27-15-23-52(35-55)24-28-56(29-25-52)50(59)64-51(4,5)6)47(54-53-46)63-45-33-42(62-49(58)40-19-11-8-12-20-40)32-43(61-45)34-60-48(57)39-17-9-7-10-18-39/h7-13,16-22,30,36,42-43,45H,14-15,23-29,31-35H2,1-6H3,(H,53,54).
What are the key properties of tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 875.12 g/mol, XLogP of 9.92, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-[[3-[4-benzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-5-propan-2-yl-1H-pyrazol-4-yl]methyl]-3-methylphenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 123602020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).