ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

C19H28N2O4S — CID 102383641

IUPACethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)C(C)c1cc(C)ccc12
InChIInChI=1S/C19H28N2O4S/c1-5-25-18(22)20-10-8-19(9-11-20)13-21(26(4,23)24)15(3)16-12-14(2)6-7-17(16)19/h6-7,12,15H,5,8-11,13H2,1-4H3
InChIKeyVFXLCSOLEPKWKB-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.82
Rot. Bonds2

About ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 102383641) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID102383641
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Nameethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)C(C)c1cc(C)ccc12
InChIInChI=1S/C19H28N2O4S/c1-5-25-18(22)20-10-8-19(9-11-20)13-21(26(4,23)24)15(3)16-12-14(2)6-7-17(16)19/h6-7,12,15H,5,8-11,13H2,1-4H3
InChIKeyVFXLCSOLEPKWKB-UHFFFAOYSA-N
XLogP2.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (CID 102383641) is ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)C(C)c1cc(C)ccc12.
What is the InChIKey of ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is VFXLCSOLEPKWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-5-25-18(22)20-10-8-19(9-11-20)13-21(26(4,23)24)15(3)16-12-14(2)6-7-17(16)19/h6-7,12,15H,5,8-11,13H2,1-4H3.
What are the key properties of ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 380.51 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,7-dimethyl-2-methylsulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 102383641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).