(11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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

C32H39N5O5S — CID 170402172

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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
SMILESCCC[C@@H]1COc2cc(-c3c(C)cccc3C)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1C1CC(N2CCOCC2)C1
InChIInChI=1S/C32H39N5O5S/c1-4-7-24-20-42-29-19-28(30-21(2)8-5-9-22(30)3)33-32(34-29)35-43(39,40)27-11-6-10-23(16-27)31(38)37(24)26-17-25(18-26)36-12-14-41-15-13-36/h5-6,8-11,16,19,24-26H,4,7,12-15,17-18,20H2,1-3H3,(H,33,34,35)/t24-,25?,26?/m1/s1
InChIKeyQHMGCCDKQVWNEN-JDSVYEKJSA-N
MW605.76 g/mol
LogP4.43
Rot. Bonds5

About (11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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 170402172) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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 CID170402172
Molecular FormulaC32H39N5O5S
Molecular Weight605.76 g/mol
Exact Mass605.27
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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
SMILESCCC[C@@H]1COc2cc(-c3c(C)cccc3C)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1C1CC(N2CCOCC2)C1
InChIInChI=1S/C32H39N5O5S/c1-4-7-24-20-42-29-19-28(30-21(2)8-5-9-22(30)3)33-32(34-29)35-43(39,40)27-11-6-10-23(16-27)31(38)37(24)26-17-25(18-26)36-12-14-41-15-13-36/h5-6,8-11,16,19,24-26H,4,7,12-15,17-18,20H2,1-3H3,(H,33,34,35)/t24-,25?,26?/m1/s1
InChIKeyQHMGCCDKQVWNEN-JDSVYEKJSA-N
XLogP4.43
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.76
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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 170402172) is (11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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 CCC[C@@H]1COc2cc(-c3c(C)cccc3C)nc(n2)NS(=O)(=O)c2cccc(c2)C(=O)N1C1CC(N2CCOCC2)C1.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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 QHMGCCDKQVWNEN-JDSVYEKJSA-N. The full InChI is InChI=1S/C32H39N5O5S/c1-4-7-24-20-42-29-19-28(30-21(2)8-5-9-22(30)3)33-32(34-29)35-43(39,40)27-11-6-10-23(16-27)31(38)37(24)26-17-25(18-26)36-12-14-41-15-13-36/h5-6,8-11,16,19,24-26H,4,7,12-15,17-18,20H2,1-3H3,(H,33,34,35)/t24-,25?,26?/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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 605.76 g/mol, XLogP of 4.43, 5 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)-12-(3-morpholin-4-ylcyclobutyl)-2,2-dioxo-11-propyl-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 170402172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).