tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane

C31H43ClN2O3S — CID 87213702

IUPACtert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane
SMILESCCCCCC.COc1ccc(CN2C(=S)c3cccc(Cl)c3C23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H29ClN2O3S.C6H14/c1-24(2,3)31-23(29)27-14-12-25(13-15-27)21-19(6-5-7-20(21)26)22(32)28(25)16-17-8-10-18(30-4)11-9-17;1-3-5-6-4-2/h5-11H,12-16H2,1-4H3;3-6H2,1-2H3
InChIKeyVWBCJFBVPQVXRK-UHFFFAOYSA-N
MW559.22 g/mol
LogP8.35
Rot. Bonds6

About tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane

tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane (PubChem CID 87213702) has the molecular formula C31H43ClN2O3S and a molecular weight of 559.22 g/mol. Its IUPAC name is tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane.

Molecular Properties

Compound Nametert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane
PubChem CID87213702
Molecular FormulaC31H43ClN2O3S
Molecular Weight559.22 g/mol
Exact Mass558.27
IUPAC Nametert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane
SMILESCCCCCC.COc1ccc(CN2C(=S)c3cccc(Cl)c3C23CCN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C25H29ClN2O3S.C6H14/c1-24(2,3)31-23(29)27-14-12-25(13-15-27)21-19(6-5-7-20(21)26)22(32)28(25)16-17-8-10-18(30-4)11-9-17;1-3-5-6-4-2/h5-11H,12-16H2,1-4H3;3-6H2,1-2H3
InChIKeyVWBCJFBVPQVXRK-UHFFFAOYSA-N
XLogP8.35
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.22
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane with MolForge

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Related Compounds

tert-butyl 5-methoxy-2-[(4-methoxyphenyl)methyl]-3-oxospiro[isoindole-1,4'-piperidine]-1'-carboxylate
CID 21054708
tert-butyl 4'-chloro-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
CID 118155319
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-1,2,8-triazaspiro[4.5]decane-8-carboxylate
CID 91269871
tert-butyl 6-fluoro-1-[(4-methoxyphenyl)methyl]-4-oxospiro[3H-quinoline-2,4'-piperidine]-1'-carboxylate
CID 155573898
tert-butyl 7-chloro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxylate
CID 58137248
tert-butyl 9-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 166066252
tert-butyl 6-[(4-methoxyphenyl)methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172639817
tert-butyl 12-[(4-methoxyphenyl)methyl]-13-oxo-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118567365
tert-butyl 6-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate;6-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione;dichloromethane
CID 159585166
tert-butyl 4-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methylpiperidine-1-carboxylate
CID 154713293
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 130202713

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane?
The IUPAC name of tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane (CID 87213702) is tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane.
What is the SMILES notation for tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane?
The canonical SMILES for tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane is CCCCCC.COc1ccc(CN2C(=S)c3cccc(Cl)c3C23CCN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane?
The InChIKey is VWBCJFBVPQVXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3S.C6H14/c1-24(2,3)31-23(29)27-14-12-25(13-15-27)21-19(6-5-7-20(21)26)22(32)28(25)16-17-8-10-18(30-4)11-9-17;1-3-5-6-4-2/h5-11H,12-16H2,1-4H3;3-6H2,1-2H3.
What are the key properties of tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane?
tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane has a molecular weight of 559.22 g/mol, XLogP of 8.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-2-[(4-methoxyphenyl)methyl]-3-sulfanylidenespiro[isoindole-1,4'-piperidine]-1'-carboxylate;hexane is sourced from PubChem (CID 87213702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).