6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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

C26H29N5O4S — CID 174170515

IUPAC6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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
SMILESC=CNCN1CC(CC)Oc2cc(-c3c(C)cccc3C)nc(n2)NS(=O)(=O)c2cccc(c2)C1=O
InChIInChI=1S/C26H29N5O4S/c1-5-20-15-31(16-27-6-2)25(32)19-11-8-12-21(13-19)36(33,34)30-26-28-22(14-23(29-26)35-20)24-17(3)9-7-10-18(24)4/h6-14,20,27H,2,5,15-16H2,1,3-4H3,(H,28,29,30)
InChIKeyUODDPOIYVICBBD-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.87
Rot. Bonds5

About 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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

6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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 (PubChem CID 174170515) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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 Properties

Compound Name6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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
PubChem CID174170515
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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
SMILESC=CNCN1CC(CC)Oc2cc(-c3c(C)cccc3C)nc(n2)NS(=O)(=O)c2cccc(c2)C1=O
InChIInChI=1S/C26H29N5O4S/c1-5-20-15-31(16-27-6-2)25(32)19-11-8-12-21(13-19)36(33,34)30-26-28-22(14-23(29-26)35-20)24-17(3)9-7-10-18(24)4/h6-14,20,27H,2,5,15-16H2,1,3-4H3,(H,28,29,30)
InChIKeyUODDPOIYVICBBD-UHFFFAOYSA-N
XLogP3.87
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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?
The IUPAC name of 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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 (CID 174170515) is 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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.
What is the SMILES notation for 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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?
The canonical SMILES for 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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 is C=CNCN1CC(CC)Oc2cc(-c3c(C)cccc3C)nc(n2)NS(=O)(=O)c2cccc(c2)C1=O.
What is the InChIKey of 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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?
The InChIKey is UODDPOIYVICBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-5-20-15-31(16-27-6-2)25(32)19-11-8-12-21(13-19)36(33,34)30-26-28-22(14-23(29-26)35-20)24-17(3)9-7-10-18(24)4/h6-14,20,27H,2,5,15-16H2,1,3-4H3,(H,28,29,30).
What are the key properties of 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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?
6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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 has a molecular weight of 507.62 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethylphenyl)-12-[(ethenylamino)methyl]-10-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 is sourced from PubChem (CID 174170515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).