tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C41H56N2O8 — CID 68503478

IUPACtert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOCCCC(=O)CNc1cc(C)ccc1COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C41H56N2O8/c1-30-14-15-32(37(25-30)42-26-34(44)12-9-22-46-5)29-50-39-27-43(40(45)51-41(2,3)4)21-20-36(39)31-16-18-35(19-17-31)49-24-10-23-48-28-33-11-7-8-13-38(33)47-6/h7-8,11,13-19,25,36,39,42H,9-10,12,20-24,26-29H2,1-6H3
InChIKeyZGVFLYYNPSSQOX-UHFFFAOYSA-N
MW704.90 g/mol
LogP7.71
Rot. Bonds19

About tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 68503478) has the molecular formula C41H56N2O8 and a molecular weight of 704.90 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
PubChem CID68503478
Molecular FormulaC41H56N2O8
Molecular Weight704.90 g/mol
Exact Mass704.40
IUPAC Nametert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOCCCC(=O)CNc1cc(C)ccc1COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1
InChIInChI=1S/C41H56N2O8/c1-30-14-15-32(37(25-30)42-26-34(44)12-9-22-46-5)29-50-39-27-43(40(45)51-41(2,3)4)21-20-36(39)31-16-18-35(19-17-31)49-24-10-23-48-28-33-11-7-8-13-38(33)47-6/h7-8,11,13-19,25,36,39,42H,9-10,12,20-24,26-29H2,1-6H3
InChIKeyZGVFLYYNPSSQOX-UHFFFAOYSA-N
XLogP7.71
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 68503478) is tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COCCCC(=O)CNc1cc(C)ccc1COC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(OCCCOCc2ccccc2OC)cc1.
What is the InChIKey of tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is ZGVFLYYNPSSQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N2O8/c1-30-14-15-32(37(25-30)42-26-34(44)12-9-22-46-5)29-50-39-27-43(40(45)51-41(2,3)4)21-20-36(39)31-16-18-35(19-17-31)49-24-10-23-48-28-33-11-7-8-13-38(33)47-6/h7-8,11,13-19,25,36,39,42H,9-10,12,20-24,26-29H2,1-6H3.
What are the key properties of tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 704.90 g/mol, XLogP of 7.71, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68503478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).