[(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

C29H31N3O4 — CID 122532533

IUPAC[(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
SMILESCC(C)C(=O)Oc1c2n(ncc1=O)[C@@H](C1c3ccccc3CCc3ccccc31)CN(C(C)C)C2=O
InChIInChI=1S/C29H31N3O4/c1-17(2)29(35)36-27-24(33)15-30-32-23(16-31(18(3)4)28(34)26(27)32)25-21-11-7-5-9-19(21)13-14-20-10-6-8-12-22(20)25/h5-12,15,17-18,23,25H,13-14,16H2,1-4H3/t23-/m1/s1
InChIKeyLBTSIJABFDRXER-HSZRJFAPSA-N
MW485.58 g/mol
LogP4.14
Rot. Bonds4

About [(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

[(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 (PubChem CID 122532533) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID122532533
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name[(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
SMILESCC(C)C(=O)Oc1c2n(ncc1=O)[C@@H](C1c3ccccc3CCc3ccccc31)CN(C(C)C)C2=O
InChIInChI=1S/C29H31N3O4/c1-17(2)29(35)36-27-24(33)15-30-32-23(16-31(18(3)4)28(34)26(27)32)25-21-11-7-5-9-19(21)13-14-20-10-6-8-12-22(20)25/h5-12,15,17-18,23,25H,13-14,16H2,1-4H3/t23-/m1/s1
InChIKeyLBTSIJABFDRXER-HSZRJFAPSA-N
XLogP4.14
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[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
(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
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
(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
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 2-methylpropanoate
CID 155434138
(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
(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
[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
(3S,6S)-6-[[(8S)-8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 145153805
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
(3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-methylpropanoate
CID 142297144
[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 4-methylpiperazine-1-carboxylate
CID 155434271

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C(=O)Oc1c2n(ncc1=O)[C@@H](C1c3ccccc3CCc3ccccc31)CN(C(C)C)C2=O.
What is the InChIKey of [(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?
The InChIKey is LBTSIJABFDRXER-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-17(2)29(35)36-27-24(33)15-30-32-23(16-31(18(3)4)28(34)26(27)32)25-21-11-7-5-9-19(21)13-14-20-10-6-8-12-22(20)25/h5-12,15,17-18,23,25H,13-14,16H2,1-4H3/t23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 485.58 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 122532533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).