ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate

C25H38N4O3 — CID 58089531

IUPACethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(C)C)Cc2ccccc23)CC1
InChIInChI=1S/C25H38N4O3/c1-4-32-24(31)28-13-9-20(10-14-28)17-27-15-11-25(12-16-27)19-29(23(30)26(2)3)18-21-7-5-6-8-22(21)25/h5-8,20H,4,9-19H2,1-3H3
InChIKeyQXMZKDGDKGVFDM-UHFFFAOYSA-N
MW442.60 g/mol
LogP3.39
Rot. Bonds3

About ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate

ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate (PubChem CID 58089531) has the molecular formula C25H38N4O3 and a molecular weight of 442.60 g/mol. Its IUPAC name is ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate
PubChem CID58089531
Molecular FormulaC25H38N4O3
Molecular Weight442.60 g/mol
Exact Mass442.29
IUPAC Nameethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(C)C)Cc2ccccc23)CC1
InChIInChI=1S/C25H38N4O3/c1-4-32-24(31)28-13-9-20(10-14-28)17-27-15-11-25(12-16-27)19-29(23(30)26(2)3)18-21-7-5-6-8-22(21)25/h5-8,20H,4,9-19H2,1-3H3
InChIKeyQXMZKDGDKGVFDM-UHFFFAOYSA-N
XLogP3.39
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate (CID 58089531) is ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(C)C)Cc2ccccc23)CC1.
What is the InChIKey of ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate?
The InChIKey is QXMZKDGDKGVFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3/c1-4-32-24(31)28-13-9-20(10-14-28)17-27-15-11-25(12-16-27)19-29(23(30)26(2)3)18-21-7-5-6-8-22(21)25/h5-8,20H,4,9-19H2,1-3H3.
What are the key properties of ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate?
ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(dimethylcarbamoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58089531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).