[8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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

C54H53Cl4N7O8 — CID 161206895

About [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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

[8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 161206895) has the molecular formula C54H53Cl4N7O8 and a molecular weight of 1069.87 g/mol. Its IUPAC name is [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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: [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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: 161206895
• Molecular Formula: C54H53Cl4N7O8
• Molecular Weight: 1069.87 g/mol
• Exact Mass: 1067.27
• IUPAC Name: [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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
• SMILES: CCCN1CC(C2c3cccc(Cl)c3CCc3c(Cl)cccc32)n2ncc(=O)c(OCOC(=O)C(N)C(C)C)c2C1=O.CN1CC(C2c3cccc(Cl)c3CCc3c(Cl)cccc32)n2ncc(=O)c(O)c2C1=O
• InChI: InChI=1S/C31H34Cl2N4O5.C23H19Cl2N3O3/c1-4-13-36-15-24(26-20-7-5-9-22(32)18(20)11-12-19-21(26)8-6-10-23(19)33)37-28(30(36)39)29(25(38)14-35-37)41-16-42-31(40)27(34)17(2)3;1-27-11-18(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/h5-10,14,17,24,26-27H,4,11-13,15-16,34H2,1-3H3;2-7,10,18,20,30H,8-9,11H2,1H3
• InChIKey: UVSIKVKKPUJOKZ-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 192.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.87
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 161206895) is [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 CCCN1CC(C2c3cccc(Cl)c3CCc3c(Cl)cccc32)n2ncc(=O)c(OCOC(=O)C(N)C(C)C)c2C1=O.CN1CC(C2c3cccc(Cl)c3CCc3c(Cl)cccc32)n2ncc(=O)c(O)c2C1=O.

What is the InChIKey of [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 UVSIKVKKPUJOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O5.C23H19Cl2N3O3/c1-4-13-36-15-24(26-20-7-5-9-22(32)18(20)11-12-19-21(26)8-6-10-23(19)33)37-28(30(36)39)29(25(38)14-35-37)41-16-42-31(40)27(34)17(2)3;1-27-11-18(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/h5-10,14,17,24,26-27H,4,11-13,15-16,34H2,1-3H3;2-7,10,18,20,30H,8-9,11H2,1H3.

What are the key properties of [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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?

[8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 1069.87 g/mol, XLogP of 8.56, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl 2-amino-3-methylbutanoate;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 161206895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).