[3,5-dioxo-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]pyridazin-4-yl] acetate

C27H27N3O4 — CID 122532448

IUPAC[3,5-dioxo-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]pyridazin-4-yl] acetate
SMILESCCCN1CC(C2c3ccccc3CCc3ccccc32)n2ncc(=O)c(OC(C)=O)c2C1=O
InChIInChI=1S/C27H27N3O4/c1-3-14-29-16-22(30-25(27(29)33)26(34-17(2)31)23(32)15-28-30)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h4-11,15,22,24H,3,12-14,16H2,1-2H3
InChIKeyMFUXEPWHZZQDDT-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.51
Rot. Bonds4

About [3,5-dioxo-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]pyridazin-4-yl] acetate

[3,5-dioxo-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]pyridazin-4-yl] acetate (PubChem CID 122532448) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [3,5-dioxo-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]pyridazin-4-yl] acetate.

Molecular Properties

Compound Name[3,5-dioxo-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]pyridazin-4-yl] acetate
PubChem CID122532448
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[3,5-dioxo-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]pyridazin-4-yl] acetate
SMILESCCCN1CC(C2c3ccccc3CCc3ccccc32)n2ncc(=O)c(OC(C)=O)c2C1=O
InChIInChI=1S/C27H27N3O4/c1-3-14-29-16-22(30-25(27(29)33)26(34-17(2)31)23(32)15-28-30)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h4-11,15,22,24H,3,12-14,16H2,1-2H3
InChIKeyMFUXEPWHZZQDDT-UHFFFAOYSA-N
XLogP3.51
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3,5-dioxo-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]pyridazin-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-dioxo-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]pyridazin-4-yl] acetate?
The IUPAC name of [3,5-dioxo-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]pyridazin-4-yl] acetate (CID 122532448) is [3,5-dioxo-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]pyridazin-4-yl] acetate.
What is the SMILES notation for [3,5-dioxo-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]pyridazin-4-yl] acetate?
The canonical SMILES for [3,5-dioxo-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]pyridazin-4-yl] acetate is CCCN1CC(C2c3ccccc3CCc3ccccc32)n2ncc(=O)c(OC(C)=O)c2C1=O.
What is the InChIKey of [3,5-dioxo-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]pyridazin-4-yl] acetate?
The InChIKey is MFUXEPWHZZQDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-14-29-16-22(30-25(27(29)33)26(34-17(2)31)23(32)15-28-30)24-20-10-6-4-8-18(20)12-13-19-9-5-7-11-21(19)24/h4-11,15,22,24H,3,12-14,16H2,1-2H3.
What are the key properties of [3,5-dioxo-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]pyridazin-4-yl] acetate?
[3,5-dioxo-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]pyridazin-4-yl] acetate has a molecular weight of 457.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dioxo-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]pyridazin-4-yl] acetate is sourced from PubChem (CID 122532448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).