ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

C24H30N2O4S — CID 102383643

IUPACethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)C(c1ccccc1)c1cc(C)ccc12
InChIInChI=1S/C24H30N2O4S/c1-4-30-23(27)25-14-12-24(13-15-25)17-26(31(3,28)29)22(19-8-6-5-7-9-19)20-16-18(2)10-11-21(20)24/h5-11,16,22H,4,12-15,17H2,1-3H3
InChIKeyGGXXVQSUWUZBMA-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.85
Rot. Bonds3

About ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate

ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 102383643) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
PubChem CID102383643
Molecular FormulaC24H30N2O4S
Molecular Weight442.58 g/mol
Exact Mass442.19
IUPAC Nameethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)C(c1ccccc1)c1cc(C)ccc12
InChIInChI=1S/C24H30N2O4S/c1-4-30-23(27)25-14-12-24(13-15-25)17-26(31(3,28)29)22(19-8-6-5-7-9-19)20-16-18(2)10-11-21(20)24/h5-11,16,22H,4,12-15,17H2,1-3H3
InChIKeyGGXXVQSUWUZBMA-UHFFFAOYSA-N
XLogP3.85
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10030020, Example 161
CID 132114731
Ethyl 7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 24901533
Ethyl 6-tert-butyl-3-methyl-4-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 39051
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 45274725
Ethyl 4-[2-(4-fluorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 58089607
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
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
1,1,1,3,3,3-hexafluoropropan-2-yl 8-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl)methyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 137546648
4-[4-fluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 141217660
4-[4,4-difluoro-4-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylic acid
CID 141217666
propan-2-yl 4-[4,4-difluoro-4-(2-methylsulfinyl-3,4-dihydro-1H-isoquinolin-6-yl)butyl]piperidine-1-carboxylate
CID 143733273

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate (CID 102383643) is ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)C(c1ccccc1)c1cc(C)ccc12.
What is the InChIKey of ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is GGXXVQSUWUZBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-4-30-23(27)25-14-12-24(13-15-25)17-26(31(3,28)29)22(19-8-6-5-7-9-19)20-16-18(2)10-11-21(20)24/h5-11,16,22H,4,12-15,17H2,1-3H3.
What are the key properties of ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate?
ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 442.58 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-2-methylsulfonyl-1-phenylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 102383643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).