(11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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

C39H44N6O5S — CID 163244452

IUPAC(11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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(Cc1ccc(N3CCOCC3)cn1)[C@H](CC1CC3(CCC3)C1)CO2
InChIInChI=1S/C39H44N6O5S/c1-26-6-3-7-27(2)36(26)34-20-35-42-38(41-34)43-51(47,48)33-9-4-8-29(19-33)37(46)45(32(25-50-35)18-28-21-39(22-28)12-5-13-39)24-30-10-11-31(23-40-30)44-14-16-49-17-15-44/h3-4,6-11,19-20,23,28,32H,5,12-18,21-22,24-25H2,1-2H3,(H,41,42,43)/t32-/m1/s1
InChIKeyWVAQSCNVKHVQRM-JGCGQSQUSA-N
MW708.88 g/mol
LogP6.17
Rot. Bonds6

About (11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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 163244452) has the molecular formula C39H44N6O5S and a molecular weight of 708.88 g/mol. Its IUPAC name is (11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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 CID163244452
Molecular FormulaC39H44N6O5S
Molecular Weight708.88 g/mol
Exact Mass708.31
IUPAC Name(11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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(Cc1ccc(N3CCOCC3)cn1)[C@H](CC1CC3(CCC3)C1)CO2
InChIInChI=1S/C39H44N6O5S/c1-26-6-3-7-27(2)36(26)34-20-35-42-38(41-34)43-51(47,48)33-9-4-8-29(19-33)37(46)45(32(25-50-35)18-28-21-39(22-28)12-5-13-39)24-30-10-11-31(23-40-30)44-14-16-49-17-15-44/h3-4,6-11,19-20,23,28,32H,5,12-18,21-22,24-25H2,1-2H3,(H,41,42,43)/t32-/m1/s1
InChIKeyWVAQSCNVKHVQRM-JGCGQSQUSA-N
XLogP6.17
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.88
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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 163244452) is (11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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(Cc1ccc(N3CCOCC3)cn1)[C@H](CC1CC3(CCC3)C1)CO2.
What is the InChIKey of (11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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 WVAQSCNVKHVQRM-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H44N6O5S/c1-26-6-3-7-27(2)36(26)34-20-35-42-38(41-34)43-51(47,48)33-9-4-8-29(19-33)37(46)45(32(25-50-35)18-28-21-39(22-28)12-5-13-39)24-30-10-11-31(23-40-30)44-14-16-49-17-15-44/h3-4,6-11,19-20,23,28,32H,5,12-18,21-22,24-25H2,1-2H3,(H,41,42,43)/t32-/m1/s1.
What are the key properties of (11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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 708.88 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(2,6-dimethylphenyl)-12-[(5-morpholin-4-yl-2-pyridinyl)methyl]-2,2-dioxo-11-(spiro[3.3]heptan-2-ylmethyl)-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 163244452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).