(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one

C29H34N6O4S — CID 163245134

IUPAC(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cncc(n1)C(=O)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C29H34N6O4S/c1-17(2)10-20-16-39-24-11-22(26-18(3)6-5-7-19(26)4)32-28(33-24)34-40(37,38)25-15-30-14-23(31-25)27(36)35(20)21-12-29(13-21)8-9-29/h5-7,11,14-15,17,20-21H,8-10,12-13,16H2,1-4H3,(H,32,33,34)/t20-/m1/s1
InChIKeyUDZZHIDYHOJXKH-HXUWFJFHSA-N
MW562.70 g/mol
LogP4.54
Rot. Bonds4

About (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one

(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one (PubChem CID 163245134) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one
PubChem CID163245134
Molecular FormulaC29H34N6O4S
Molecular Weight562.70 g/mol
Exact Mass562.24
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cncc(n1)C(=O)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C29H34N6O4S/c1-17(2)10-20-16-39-24-11-22(26-18(3)6-5-7-19(26)4)32-28(33-24)34-40(37,38)25-15-30-14-23(31-25)27(36)35(20)21-12-29(13-21)8-9-29/h5-7,11,14-15,17,20-21H,8-10,12-13,16H2,1-4H3,(H,32,33,34)/t20-/m1/s1
InChIKeyUDZZHIDYHOJXKH-HXUWFJFHSA-N
XLogP4.54
TPSA127.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one with MolForge

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Related Compounds

(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-(7-acetyl-7-azaspiro[3.5]nonan-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 163245289
(11R)-12-[7-(2,2-difluoroethyl)-7-azaspiro[3.5]nonan-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 170401306
(11R)-6-(2,6-dimethylphenyl)-12-[7-[(2S)-2-hydroxypropanoyl]-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 170401750
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one
CID 163243483
(11R)-6-[2,6-bis(trideuteriomethyl)phenyl]-13-methylidene-11-(2-methylpropyl)-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaene 2,2-dioxide
CID 167579119
(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)-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
propan-2-yl 6-[(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]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163245513
6-(2,6-dimethylphenyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-11-(2,2,2-trifluoroethyl)-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 163245140
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
CID 170401597
tert-butyl 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]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen
CID 163245404

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one (CID 163245134) is (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cncc(n1)C(=O)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one?
The InChIKey is UDZZHIDYHOJXKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-17(2)10-20-16-39-24-11-22(26-18(3)6-5-7-19(26)4)32-28(33-24)34-40(37,38)25-15-30-14-23(31-25)27(36)35(20)21-12-29(13-21)8-9-29/h5-7,11,14-15,17,20-21H,8-10,12-13,16H2,1-4H3,(H,32,33,34)/t20-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one?
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one has a molecular weight of 562.70 g/mol, XLogP of 4.54, 4 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)-2,2-dioxo-12-spiro[2.3]hexan-5-yl-9-oxa-2λ6-thia-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one is sourced from PubChem (CID 163245134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).