(4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one

C27H29N3O3S — CID 129095970

IUPAC(4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one
SMILESC=C1N=C(S(C)=O)N2C(=C1O)C(=O)N(C(C)C)C[C@@H]2C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H29N3O3S/c1-16(2)29-15-22(30-24(26(29)32)25(31)17(3)28-27(30)34(4)33)23-20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)23/h5-12,16,22-23,31H,3,13-15H2,1-2,4H3/t22-,34?/m1/s1
InChIKeyYIBNGTJFSWYDMH-PVFJFFHYSA-N
MW475.61 g/mol
LogP3.87
Rot. Bonds2

About (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one

(4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one (PubChem CID 129095970) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one.

Molecular Properties

Compound Name(4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one
PubChem CID129095970
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name(4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one
SMILESC=C1N=C(S(C)=O)N2C(=C1O)C(=O)N(C(C)C)C[C@@H]2C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C27H29N3O3S/c1-16(2)29-15-22(30-24(26(29)32)25(31)17(3)28-27(30)34(4)33)23-20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)23/h5-12,16,22-23,31H,3,13-15H2,1-2,4H3/t22-,34?/m1/s1
InChIKeyYIBNGTJFSWYDMH-PVFJFFHYSA-N
XLogP3.87
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one with MolForge

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Related Compounds

4-methyl-3,5-dimethylidene-6-propan-2-yl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazine
CID 154977662
(4S)-9-hydroxy-6-imidazol-1-yl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 129097132
[(8S)-3,5-dioxo-6-propan-2-yl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] 2-methylpropanoate
CID 122532533
(8S)-4-hydroxy-6-propyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532525
7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134384980
4-hydroxy-6-(2-hydroxyethyl)-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 172970812
2-(2-oxo-3,4-dihydro-1H-naphthalen-1-yl)isoindole-1,3-dione
CID 23283664
(2S)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)propan-1-ol
CID 11043746
2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile
CID 87412000
9-hydroxy-6-(hydroxymethyl)-2-propan-2-yl-4-(9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12-pentaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidine-1,8-dione
CID 129079880
4-methyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110457310
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one?
The IUPAC name of (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one (CID 129095970) is (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one.
What is the SMILES notation for (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one?
The canonical SMILES for (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one is C=C1N=C(S(C)=O)N2C(=C1O)C(=O)N(C(C)C)C[C@@H]2C1c2ccccc2CCc2ccccc21.
What is the InChIKey of (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one?
The InChIKey is YIBNGTJFSWYDMH-PVFJFFHYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-16(2)29-15-22(30-24(26(29)32)25(31)17(3)28-27(30)34(4)33)23-20-11-7-5-9-18(20)13-14-19-10-6-8-12-21(19)23/h5-12,16,22-23,31H,3,13-15H2,1-2,4H3/t22-,34?/m1/s1.
What are the key properties of (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one?
(4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one has a molecular weight of 475.61 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-hydroxy-8-methylidene-6-methylsulfinyl-2-propan-2-yl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrazino[1,2-c]pyrimidin-1-one is sourced from PubChem (CID 129095970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).