(11R)-6-(2-methoxyphenyl)-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

C24H26N4O5S — CID 170411436

IUPAC(11R)-6-(2-methoxyphenyl)-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
SMILESCOc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)C)CO2
InChIInChI=1S/C24H26N4O5S/c1-15(2)11-17-14-33-22-13-20(19-9-4-5-10-21(19)32-3)26-24(27-22)28-34(30,31)18-8-6-7-16(12-18)23(29)25-17/h4-10,12-13,15,17H,11,14H2,1-3H3,(H,25,29)(H,26,27,28)/t17-/m1/s1
InChIKeyQQXYMZXGQBNVGS-QGZVFWFLSA-N
MW482.56 g/mol
LogP3.49
Rot. Bonds4

About (11R)-6-(2-methoxyphenyl)-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

(11R)-6-(2-methoxyphenyl)-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 (PubChem CID 170411436) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is (11R)-6-(2-methoxyphenyl)-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.

Molecular Properties

Compound Name(11R)-6-(2-methoxyphenyl)-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
PubChem CID170411436
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Name(11R)-6-(2-methoxyphenyl)-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
SMILESCOc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)C)CO2
InChIInChI=1S/C24H26N4O5S/c1-15(2)11-17-14-33-22-13-20(19-9-4-5-10-21(19)32-3)26-24(27-22)28-34(30,31)18-8-6-7-16(12-18)23(29)25-17/h4-10,12-13,15,17H,11,14H2,1-3H3,(H,25,29)(H,26,27,28)/t17-/m1/s1
InChIKeyQQXYMZXGQBNVGS-QGZVFWFLSA-N
XLogP3.49
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-6-(2-methoxyphenyl)-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 with MolForge

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Related Compounds

(11R)-6-(2-cyclopropylphenyl)-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 163243595
(11R)-6-(5-methoxy-2-methylphenyl)-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 170411175
(11R)-11-(2-methylpropyl)-2,2-dioxo-6-(1H-pyrazol-4-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-hexaen-13-one
CID 170411532
(11R)-6-(cyclopenten-1-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 170411354
(11R)-11-(2-methylpropyl)-6-[2-(2-methylpropyl)pyrazol-3-yl]-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 163243868
(11R)-6-(4,4-dimethylcyclohexen-1-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 170411367
(11R)-6-(2,6-dimethylcyclohexen-1-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 163243935
(11R)-6-[2-(hydroxymethyl)-6-methylphenyl]-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 170403169
(11R)-6-(2-benzylpyrazol-3-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 170411547
(11R)-11-(2,2-dimethylpropyl)-6-(2-methylphenyl)-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 170414165
(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,16,19-pentazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170412286
(11R)-6-(2,6-dimethylphenyl)-11-ethyl-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 hydrogen
CID 163243727

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2-methoxyphenyl)-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?
The IUPAC name of (11R)-6-(2-methoxyphenyl)-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 170411436) is (11R)-6-(2-methoxyphenyl)-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.
What is the SMILES notation for (11R)-6-(2-methoxyphenyl)-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?
The canonical SMILES for (11R)-6-(2-methoxyphenyl)-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 is COc1ccccc1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2-methoxyphenyl)-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?
The InChIKey is QQXYMZXGQBNVGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N4O5S/c1-15(2)11-17-14-33-22-13-20(19-9-4-5-10-21(19)32-3)26-24(27-22)28-34(30,31)18-8-6-7-16(12-18)23(29)25-17/h4-10,12-13,15,17H,11,14H2,1-3H3,(H,25,29)(H,26,27,28)/t17-/m1/s1.
What are the key properties of (11R)-6-(2-methoxyphenyl)-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?
(11R)-6-(2-methoxyphenyl)-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 has a molecular weight of 482.56 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2-methoxyphenyl)-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 is sourced from PubChem (CID 170411436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).