methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate

C25H37N3O3 — CID 59433063

IUPACmethyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CCN2CCC3(CCC(NC(C)=O)c4ccccc43)CC2)C1
InChIInChI=1S/C25H37N3O3/c1-19(29)26-23-9-11-25(22-8-4-3-7-21(22)23)12-16-27(17-13-25)15-10-20-6-5-14-28(18-20)24(30)31-2/h3-4,7-8,20,23H,5-6,9-18H2,1-2H3,(H,26,29)
InChIKeyVSDHYBCNDACOTM-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.86
Rot. Bonds4

About methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate

methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate (PubChem CID 59433063) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate
PubChem CID59433063
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Namemethyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CCN2CCC3(CCC(NC(C)=O)c4ccccc43)CC2)C1
InChIInChI=1S/C25H37N3O3/c1-19(29)26-23-9-11-25(22-8-4-3-7-21(22)23)12-16-27(17-13-25)15-10-20-6-5-14-28(18-20)24(30)31-2/h3-4,7-8,20,23H,5-6,9-18H2,1-2H3,(H,26,29)
InChIKeyVSDHYBCNDACOTM-UHFFFAOYSA-N
XLogP3.86
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate (CID 59433063) is methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate is COC(=O)N1CCCC(CCN2CCC3(CCC(NC(C)=O)c4ccccc43)CC2)C1.
What is the InChIKey of methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate?
The InChIKey is VSDHYBCNDACOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-19(29)26-23-9-11-25(22-8-4-3-7-21(22)23)12-16-27(17-13-25)15-10-20-6-5-14-28(18-20)24(30)31-2/h3-4,7-8,20,23H,5-6,9-18H2,1-2H3,(H,26,29).
What are the key properties of methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate?
methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59433063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).