tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

C20H30N2O4S — CID 134928237

IUPACtert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCc1ccc2c(c1)CN(S(C)(=O)=O)CC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O4S/c1-15-6-7-17-16(12-15)13-22(27(5,24)25)14-20(17)8-10-21(11-9-20)18(23)26-19(2,3)4/h6-7,12H,8-11,13-14H2,1-5H3
InChIKeyUQIBSNPWSSMTJF-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 134928237) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID134928237
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCc1ccc2c(c1)CN(S(C)(=O)=O)CC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30N2O4S/c1-15-6-7-17-16(12-15)13-22(27(5,24)25)14-20(17)8-10-21(11-9-20)18(23)26-19(2,3)4/h6-7,12H,8-11,13-14H2,1-5H3
InChIKeyUQIBSNPWSSMTJF-UHFFFAOYSA-N
XLogP3.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

US10030020, Example 161
CID 132114731
US10030020, Example 146
CID 132114737
Tert-butyl 4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 16127416
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 45274725
tert-Butyl 1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylate
CID 49760902
propan-2-yl 4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158704
(1-methylcyclopropyl) 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 59158872
tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate
CID 59462190
Tert-butyl 5-fluoro-4,4-dimethyl-8-(trifluoromethylsulfonylmethyl)-1,3-dihydroisoquinoline-2-carboxylate
CID 118487192
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-methyl-3-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 122530010
1,1,1-trifluoropropan-2-yl 1-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131975
1,1,1-trifluoropropan-2-yl 2-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 132131986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (CID 134928237) is tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is Cc1ccc2c(c1)CN(S(C)(=O)=O)CC21CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is UQIBSNPWSSMTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-15-6-7-17-16(12-15)13-22(27(5,24)25)14-20(17)8-10-21(11-9-20)18(23)26-19(2,3)4/h6-7,12H,8-11,13-14H2,1-5H3.
What are the key properties of tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 134928237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).