(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

C31H39N5O5S — CID 171465121

IUPAC(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CCN1CCOCC1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H39N5O5S/c1-21(2)17-25-20-41-28-19-27(29-22(3)7-5-8-23(29)4)32-31(33-28)34-42(38,39)26-10-6-9-24(18-26)30(37)36(25)12-11-35-13-15-40-16-14-35/h5-10,18-19,21,25H,11-17,20H2,1-4H3,(H,32,33,34)/t25-/m1/s1
InChIKeyDJTKVHJKPNOSCC-RUZDIDTESA-N
MW593.75 g/mol
LogP4.14
Rot. Bonds6

About (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

(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 (PubChem CID 171465121) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171465121
Molecular FormulaC31H39N5O5S
Molecular Weight593.75 g/mol
Exact Mass593.27
IUPAC Name(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CCN1CCOCC1)[C@H](CC(C)C)CO2
InChIInChI=1S/C31H39N5O5S/c1-21(2)17-25-20-41-28-19-27(29-22(3)7-5-8-23(29)4)32-31(33-28)34-42(38,39)26-10-6-9-24(18-26)30(37)36(25)12-11-35-13-15-40-16-14-35/h5-10,18-19,21,25H,11-17,20H2,1-4H3,(H,32,33,34)/t25-/m1/s1
InChIKeyDJTKVHJKPNOSCC-RUZDIDTESA-N
XLogP4.14
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(11R)-6-(2,6-dimethylphenyl)-12-[2-(methylamino)ethyl]-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 169093269
(11R)-12-(cyclobutylmethyl)-6-(2,6-dimethylphenyl)-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 170405977
ethyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-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-12-yl]acetate
CID 167012416
methyl N-[2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-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-12-yl]ethyl]-N-methylcarbamate
CID 171465013
(11R)-6-(2,6-dimethylphenyl)-12-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]-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 169093419
N-[[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-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-12-yl]methyl]propanamide
CID 170419056
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-oxo-1H-pyridin-3-yl)methyl]-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 171464828
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-12-[[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methyl]-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 171464992
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]-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 163244473
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-[(6-piperidin-1-yl-3-pyridinyl)methyl]-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 171463906
(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
(11R)-12-[(2S)-1-(3-amino-1-methylcyclobutyl)propan-2-yl]-6-(2,6-dimethylphenyl)-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 170418021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(CCN1CCOCC1)[C@H](CC(C)C)CO2.
What is the InChIKey of (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?
The InChIKey is DJTKVHJKPNOSCC-RUZDIDTESA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-21(2)17-25-20-41-28-19-27(29-22(3)7-5-8-23(29)4)32-31(33-28)34-42(38,39)26-10-6-9-24(18-26)30(37)36(25)12-11-35-13-15-40-16-14-35/h5-10,18-19,21,25H,11-17,20H2,1-4H3,(H,32,33,34)/t25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 593.75 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171465121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).