(11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide

C31H40N4O4S — CID 170417602

IUPAC(11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide
SMILESCOCCN1CCC2(C1)c1cccc(c1)S(=O)(=O)Nc1nc(cc(-c3c(C)cccc3C)n1)OC[C@H]2CC(C)C
InChIInChI=1S/C31H40N4O4S/c1-21(2)16-25-19-39-28-18-27(29-22(3)8-6-9-23(29)4)32-30(33-28)34-40(36,37)26-11-7-10-24(17-26)31(25)12-13-35(20-31)14-15-38-5/h6-11,17-18,21,25H,12-16,19-20H2,1-5H3,(H,32,33,34)/t25-,31?/m1/s1
InChIKeyNFSVWTUBQYLSKV-KZQYXEPFSA-N
MW564.75 g/mol
LogP5.21
Rot. Bonds6

About (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide

(11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide (PubChem CID 170417602) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide.

Molecular Properties

Compound Name(11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide
PubChem CID170417602
Molecular FormulaC31H40N4O4S
Molecular Weight564.75 g/mol
Exact Mass564.28
IUPAC Name(11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide
SMILESCOCCN1CCC2(C1)c1cccc(c1)S(=O)(=O)Nc1nc(cc(-c3c(C)cccc3C)n1)OC[C@H]2CC(C)C
InChIInChI=1S/C31H40N4O4S/c1-21(2)16-25-19-39-28-18-27(29-22(3)8-6-9-23(29)4)32-30(33-28)34-40(36,37)26-11-7-10-24(17-26)31(25)12-13-35(20-31)14-15-38-5/h6-11,17-18,21,25H,12-16,19-20H2,1-5H3,(H,32,33,34)/t25-,31?/m1/s1
InChIKeyNFSVWTUBQYLSKV-KZQYXEPFSA-N
XLogP5.21
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide with MolForge

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Related Compounds

(11S)-6-(2,6-dimethylphenyl)-1'-methyl-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,4'-azepane] 2,2-dioxide
CID 170413639
(11R)-6-(2,6-dimethylphenyl)-12-[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245311
tert-butyl N-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-cyclobutane]-1'-yl]carbamate
CID 170413805
(11R)-6-(2,6-dimethylphenyl)-12-[7-(3-methoxypropyl)-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245503
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-9-oxa-2λ6-thia-3,5,12,18-tetrazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170413165
4-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine
CID 170418127
(11S)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-11-[[1-(trifluoromethyl)cyclopropyl]methyl]-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170417239
(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene 2,2-dioxide
CID 170416294
(11R)-6-(2,6-dimethylphenyl)-12-[7-(2-methoxyethyl)-7-azaspiro[3.5]nonan-2-yl]-2,2-dioxo-11-(3,3,3-trifluoro-2,2-dimethylpropyl)-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245570
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-(2-morpholin-4-ylethyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 171465121
(2S)-3-[2-[(11S)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonan-7-yl]propane-1,2-diol
CID 170413731
(11R)-6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;hydrochloride
CID 169101970

Frequently Asked Questions

What is the IUPAC name of (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide?
The IUPAC name of (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide (CID 170417602) is (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide.
What is the SMILES notation for (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide?
The canonical SMILES for (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide is COCCN1CCC2(C1)c1cccc(c1)S(=O)(=O)Nc1nc(cc(-c3c(C)cccc3C)n1)OC[C@H]2CC(C)C.
What is the InChIKey of (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide?
The InChIKey is NFSVWTUBQYLSKV-KZQYXEPFSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-21(2)16-25-19-39-28-18-27(29-22(3)8-6-9-23(29)4)32-30(33-28)34-40(36,37)26-11-7-10-24(17-26)31(25)12-13-35(20-31)14-15-38-5/h6-11,17-18,21,25H,12-16,19-20H2,1-5H3,(H,32,33,34)/t25-,31?/m1/s1.
What are the key properties of (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide?
(11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide has a molecular weight of 564.75 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-(2,6-dimethylphenyl)-1'-(2-methoxyethyl)-11-(2-methylpropyl)spiro[9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaene-12,3'-pyrrolidine] 2,2-dioxide is sourced from PubChem (CID 170417602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).