ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate

C31H41N3O4S — CID 58089725

IUPACethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CCC(N3CCC4(CC3)CN(S(=O)(=O)c3cccc(C)c3)Cc3ccccc34)CC1CC2
InChIInChI=1S/C31H41N3O4S/c1-3-38-30(35)34-25-11-13-26(20-27(34)14-12-25)32-17-15-31(16-18-32)22-33(21-24-8-4-5-10-29(24)31)39(36,37)28-9-6-7-23(2)19-28/h4-10,19,25-27H,3,11-18,20-22H2,1-2H3
InChIKeyULORUXNTSOQDIF-UHFFFAOYSA-N
MW551.75 g/mol
LogP5.08
Rot. Bonds4

About ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate

ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 58089725) has the molecular formula C31H41N3O4S and a molecular weight of 551.75 g/mol. Its IUPAC name is ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID58089725
Molecular FormulaC31H41N3O4S
Molecular Weight551.75 g/mol
Exact Mass551.28
IUPAC Nameethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate
SMILESCCOC(=O)N1C2CCC(N3CCC4(CC3)CN(S(=O)(=O)c3cccc(C)c3)Cc3ccccc34)CC1CC2
InChIInChI=1S/C31H41N3O4S/c1-3-38-30(35)34-25-11-13-26(20-27(34)14-12-25)32-17-15-31(16-18-32)22-33(21-24-8-4-5-10-29(24)31)39(36,37)28-9-6-7-23(2)19-28/h4-10,19,25-27H,3,11-18,20-22H2,1-2H3
InChIKeyULORUXNTSOQDIF-UHFFFAOYSA-N
XLogP5.08
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-(3,4-dichlorophenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
CID 58089605
ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
CID 58089704
cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089637
ethyl 3-[2-(2-hydroxy-2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11993587
propyl 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089806
ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88857284
ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089597
methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089561
propan-2-yl 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089497
ethyl 3-[5-fluoro-1-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59613170
ethyl 4-(2-pentanoylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 58089527
ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate
CID 58815757

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate (CID 58089725) is ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate is CCOC(=O)N1C2CCC(N3CCC4(CC3)CN(S(=O)(=O)c3cccc(C)c3)Cc3ccccc34)CC1CC2.
What is the InChIKey of ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is ULORUXNTSOQDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4S/c1-3-38-30(35)34-25-11-13-26(20-27(34)14-12-25)32-17-15-31(16-18-32)22-33(21-24-8-4-5-10-29(24)31)39(36,37)28-9-6-7-23(2)19-28/h4-10,19,25-27H,3,11-18,20-22H2,1-2H3.
What are the key properties of ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate?
ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 551.75 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-methylphenyl)sulfonylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-9-azabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 58089725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).