(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

C32H37N3O4S — CID 170401597

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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2cc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C32H37N3O4S/c1-20(2)13-24-19-39-26-15-28(30-21(3)7-5-8-22(30)4)33-29(16-26)34-40(37,38)27-10-6-9-23(14-27)31(36)35(24)25-17-32(18-25)11-12-32/h5-10,14-16,20,24-25H,11-13,17-19H2,1-4H3,(H,33,34)/t24-/m1/s1
InChIKeyAMLOWCNQFNOMEM-XMMPIXPASA-N
MW559.73 g/mol
LogP6.36
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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one (PubChem CID 170401597) has the molecular formula C32H37N3O4S and a molecular weight of 559.73 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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
PubChem CID170401597
Molecular FormulaC32H37N3O4S
Molecular Weight559.73 g/mol
Exact Mass559.25
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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one
SMILESCc1cccc(C)c1-c1cc2cc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC3(CC3)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C32H37N3O4S/c1-20(2)13-24-19-39-26-15-28(30-21(3)7-5-8-22(30)4)33-29(16-26)34-40(37,38)27-10-6-9-23(14-27)31(36)35(24)25-17-32(18-25)11-12-32/h5-10,14-16,20,24-25H,11-13,17-19H2,1-4H3,(H,33,34)/t24-/m1/s1
InChIKeyAMLOWCNQFNOMEM-XMMPIXPASA-N
XLogP6.36
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-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)-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)-12-(7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-7-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
CID 163243234
(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-(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
(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
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-3,5,12,16,18,19-hexazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),14,16-hexaen-13-one
CID 163245134
(11R)-6-(2,6-dimethylphenyl)-7-fluoro-12-[7-(2-methoxyethyl)-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 170417458

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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one (CID 170401597) 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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one is Cc1cccc(C)c1-c1cc2cc(n1)NS(=O)(=O)c1cccc(c1)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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one?
The InChIKey is AMLOWCNQFNOMEM-XMMPIXPASA-N. The full InChI is InChI=1S/C32H37N3O4S/c1-20(2)13-24-19-39-26-15-28(30-21(3)7-5-8-22(30)4)33-29(16-26)34-40(37,38)27-10-6-9-23(14-27)31(36)35(24)25-17-32(18-25)11-12-32/h5-10,14-16,20,24-25H,11-13,17-19H2,1-4H3,(H,33,34)/t24-/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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one has a molecular weight of 559.73 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-triazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,14(18),15-hexaen-13-one is sourced from PubChem (CID 170401597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).