(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

C32H41N5O4S — CID 170402136

IUPAC(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCN(C)CC1)C[C@@H](CC(C)C)CO2
InChIInChI=1S/C32H41N5O4S/c1-21(2)16-24-19-37(26-12-14-36(5)15-13-26)31(38)25-10-7-11-27(17-25)42(39,40)35-32-33-28(18-29(34-32)41-20-24)30-22(3)8-6-9-23(30)4/h6-11,17-18,21,24,26H,12-16,19-20H2,1-5H3,(H,33,34,35)/t24-/m1/s1
InChIKeyXOWZTAMECSRXNO-XMMPIXPASA-N
MW591.78 g/mol
LogP5.15
Rot. Bonds4

About (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one

(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (PubChem CID 170402136) has the molecular formula C32H41N5O4S and a molecular weight of 591.78 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.

Molecular Properties

Compound Name(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
PubChem CID170402136
Molecular FormulaC32H41N5O4S
Molecular Weight591.78 g/mol
Exact Mass591.29
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCN(C)CC1)C[C@@H](CC(C)C)CO2
InChIInChI=1S/C32H41N5O4S/c1-21(2)16-24-19-37(26-12-14-36(5)15-13-26)31(38)25-10-7-11-27(17-25)42(39,40)35-32-33-28(18-29(34-32)41-20-24)30-22(3)8-6-9-23(30)4/h6-11,17-18,21,24,26H,12-16,19-20H2,1-5H3,(H,33,34,35)/t24-/m1/s1
InChIKeyXOWZTAMECSRXNO-XMMPIXPASA-N
XLogP5.15
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one with MolForge

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Related Compounds

(8R)-13-(2,6-dimethylphenyl)-6-methyl-17,17-dioxo-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 163246268
(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
(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
4-[(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]butanamide
CID 171463909
(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
(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)-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
(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
(3R)-17-(2,6-dimethylphenyl)-13,13-dioxo-2-oxa-13λ6-thia-6,14,16,19-tetrazatetracyclo[13.3.1.13,6.18,12]henicosa-1(19),8(20),9,11,15,17-hexaen-7-one
CID 163246134
12-(2,6-dimethylphenyl)-8,8-dioxo-15-oxa-8λ6-thia-1,9,11,27-tetrazapentacyclo[15.8.1.13,7.110,14.018,23]octacosa-3(28),4,6,10,12,14(27),18,20,22-nonaen-2-one
CID 163246184
(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
(8R)-13-(2,6-dimethylphenyl)-17,17-dioxo-6-(pyrimidin-2-ylmethyl)-10-oxa-17λ6-thia-3,6,14,16,23-pentazatetracyclo[16.3.1.111,15.03,8]tricosa-1(22),11(23),12,14,18,20-hexaen-2-one
CID 170667311

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The IUPAC name of (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one (CID 170402136) is (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one.
What is the SMILES notation for (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The canonical SMILES for (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CCN(C)CC1)C[C@@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
The InChIKey is XOWZTAMECSRXNO-XMMPIXPASA-N. The full InChI is InChI=1S/C32H41N5O4S/c1-21(2)16-24-19-37(26-12-14-36(5)15-13-26)31(38)25-10-7-11-27(17-25)42(39,40)35-32-33-28(18-29(34-32)41-20-24)30-22(3)8-6-9-23(30)4/h6-11,17-18,21,24,26H,12-16,19-20H2,1-5H3,(H,33,34,35)/t24-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one?
(11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one has a molecular weight of 591.78 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-13-(1-methylpiperidin-4-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaen-14-one is sourced from PubChem (CID 170402136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).