(11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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

C33H43N5O5S — CID 163245111

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(N(C)CCCO)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C33H43N5O5S/c1-21(2)15-27-20-43-30-19-29(31-22(3)9-6-10-23(31)4)34-33(35-30)36-44(41,42)28-12-7-11-24(16-28)32(40)38(27)26-17-25(18-26)37(5)13-8-14-39/h6-7,9-12,16,19,21,25-27,39H,8,13-15,17-18,20H2,1-5H3,(H,34,35,36)/t25?,26?,27-/m1/s1
InChIKeyNUCYNVDDCVPXPP-WZDPVOGJSA-N
MW621.80 g/mol
LogP4.66
Rot. Bonds8

About (11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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 163245111) has the molecular formula C33H43N5O5S and a molecular weight of 621.80 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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 CID163245111
Molecular FormulaC33H43N5O5S
Molecular Weight621.80 g/mol
Exact Mass621.30
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(N(C)CCCO)C1)[C@H](CC(C)C)CO2
InChIInChI=1S/C33H43N5O5S/c1-21(2)15-27-20-43-30-19-29(31-22(3)9-6-10-23(31)4)34-33(35-30)36-44(41,42)28-12-7-11-24(16-28)32(40)38(27)26-17-25(18-26)37(5)13-8-14-39/h6-7,9-12,16,19,21,25-27,39H,8,13-15,17-18,20H2,1-5H3,(H,34,35,36)/t25?,26?,27-/m1/s1
InChIKeyNUCYNVDDCVPXPP-WZDPVOGJSA-N
XLogP4.66
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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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Frequently Asked Questions

What is the IUPAC name of (11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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 163245111) is (11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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 Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)N(C1CC(N(C)CCCO)C1)[C@H](CC(C)C)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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 NUCYNVDDCVPXPP-WZDPVOGJSA-N. The full InChI is InChI=1S/C33H43N5O5S/c1-21(2)15-27-20-43-30-19-29(31-22(3)9-6-10-23(31)4)34-33(35-30)36-44(41,42)28-12-7-11-24(16-28)32(40)38(27)26-17-25(18-26)37(5)13-8-14-39/h6-7,9-12,16,19,21,25-27,39H,8,13-15,17-18,20H2,1-5H3,(H,34,35,36)/t25?,26?,27-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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 621.80 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-12-[3-[3-hydroxypropyl(methyl)amino]cyclobutyl]-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 163245111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).