tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate

C23H35N3O3 — CID 121359639

IUPACtert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate
SMILESCC(=O)N1CCc2ccccc2C12CCN(CCN(C)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H35N3O3/c1-18(27)26-13-10-19-8-6-7-9-20(19)23(26)11-14-25(15-12-23)17-16-24(5)21(28)29-22(2,3)4/h6-9H,10-17H2,1-5H3
InChIKeyXKCMMWNSGPZOBB-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.25
Rot. Bonds3

About tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate

tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate (PubChem CID 121359639) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate
PubChem CID121359639
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Nametert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate
SMILESCC(=O)N1CCc2ccccc2C12CCN(CCN(C)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H35N3O3/c1-18(27)26-13-10-19-8-6-7-9-20(19)23(26)11-14-25(15-12-23)17-16-24(5)21(28)29-22(2,3)4/h6-9H,10-17H2,1-5H3
InChIKeyXKCMMWNSGPZOBB-UHFFFAOYSA-N
XLogP3.25
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate (CID 121359639) is tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate is CC(=O)N1CCc2ccccc2C12CCN(CCN(C)C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate?
The InChIKey is XKCMMWNSGPZOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-18(27)26-13-10-19-8-6-7-9-20(19)23(26)11-14-25(15-12-23)17-16-24(5)21(28)29-22(2,3)4/h6-9H,10-17H2,1-5H3.
What are the key properties of tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate?
tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate has a molecular weight of 401.55 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-acetylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 121359639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).