(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one

C26H29N3O5S — CID 139402392

IUPAC(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
SMILESC=CC(=O)/C(O)=C1/C(=O)N(CCS(C)(=O)=O)CN(C2c3ccccc3CCc3ccccc32)N1C
InChIInChI=1S/C26H29N3O5S/c1-4-22(30)25(31)24-26(32)28(15-16-35(3,33)34)17-29(27(24)2)23-20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)23/h4-12,23,31H,1,13-17H2,2-3H3/b25-24+
InChIKeyMJDBKENUNTYZNS-OCOZRVBESA-N
MW495.60 g/mol
LogP2.39
Rot. Bonds6

About (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one

(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one (PubChem CID 139402392) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
PubChem CID139402392
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
SMILESC=CC(=O)/C(O)=C1/C(=O)N(CCS(C)(=O)=O)CN(C2c3ccccc3CCc3ccccc32)N1C
InChIInChI=1S/C26H29N3O5S/c1-4-22(30)25(31)24-26(32)28(15-16-35(3,33)34)17-29(27(24)2)23-20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)23/h4-12,23,31H,1,13-17H2,2-3H3/b25-24+
InChIKeyMJDBKENUNTYZNS-OCOZRVBESA-N
XLogP2.39
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one with MolForge

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Related Compounds

(6E)-4-(3-fluoropropyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 155248311
(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 139402505
(6E)-2-(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
CID 139402464
(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
CID 155248410
5-hydroxy-3-(2-hydroxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368790
5-hydroxy-3-(2-methoxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyridazino[6,1-f][1,2,4]triazine-4,6-dione
CID 172970445
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[2-(trifluoromethoxy)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368725
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
CID 65407807
(2S)-1-(4-methylsulfonylbutyl)-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 97225607
3-methylsulfonyl-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
CID 116562104
5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385264

Frequently Asked Questions

What is the IUPAC name of (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one?
The IUPAC name of (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one (CID 139402392) is (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one.
What is the SMILES notation for (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one?
The canonical SMILES for (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one is C=CC(=O)/C(O)=C1/C(=O)N(CCS(C)(=O)=O)CN(C2c3ccccc3CCc3ccccc32)N1C.
What is the InChIKey of (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one?
The InChIKey is MJDBKENUNTYZNS-OCOZRVBESA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-4-22(30)25(31)24-26(32)28(15-16-35(3,33)34)17-29(27(24)2)23-20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)23/h4-12,23,31H,1,13-17H2,2-3H3/b25-24+.
What are the key properties of (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one?
(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one has a molecular weight of 495.60 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one is sourced from PubChem (CID 139402392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).