(8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

C23H19Cl2N3O3 — CID 122532591

IUPAC(8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESCN1C[C@H](C2c3cccc(Cl)c3CCc3c(Cl)cccc32)n2ncc(=O)c(O)c2C1=O
InChIInChI=1S/C23H19Cl2N3O3/c1-27-11-18(28-21(23(27)31)22(30)19(29)10-26-28)20-14-4-2-6-16(24)12(14)8-9-13-15(20)5-3-7-17(13)25/h2-7,10,18,20,30H,8-9,11H2,1H3/t18-/m1/s1
InChIKeyCSRUEDKDNFOPGC-GOSISDBHSA-N
MW456.33 g/mol
LogP3.81
Rot. Bonds1

About (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

(8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 122532591) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

Molecular Properties

Compound Name(8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
PubChem CID122532591
Molecular FormulaC23H19Cl2N3O3
Molecular Weight456.33 g/mol
Exact Mass455.08
IUPAC Name(8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESCN1C[C@H](C2c3cccc(Cl)c3CCc3c(Cl)cccc32)n2ncc(=O)c(O)c2C1=O
InChIInChI=1S/C23H19Cl2N3O3/c1-27-11-18(28-21(23(27)31)22(30)19(29)10-26-28)20-14-4-2-6-16(24)12(14)8-9-13-15(20)5-3-7-17(13)25/h2-7,10,18,20,30H,8-9,11H2,1H3/t18-/m1/s1
InChIKeyCSRUEDKDNFOPGC-GOSISDBHSA-N
XLogP3.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The IUPAC name of (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 122532591) is (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.
What is the SMILES notation for (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The canonical SMILES for (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is CN1C[C@H](C2c3cccc(Cl)c3CCc3c(Cl)cccc32)n2ncc(=O)c(O)c2C1=O.
What is the InChIKey of (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The InChIKey is CSRUEDKDNFOPGC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c1-27-11-18(28-21(23(27)31)22(30)19(29)10-26-28)20-14-4-2-6-16(24)12(14)8-9-13-15(20)5-3-7-17(13)25/h2-7,10,18,20,30H,8-9,11H2,1H3/t18-/m1/s1.
What are the key properties of (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
(8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 456.33 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 122532591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).