(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

C31H37N3O9 — CID 145153805

IUPAC(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
SMILESCC.CC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)n2ncc(=O)c(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)c2C1=O
InChIInChI=1S/C29H31N3O9.C2H6/c1-15(2)31-14-18(20(16-9-5-3-6-10-16)17-11-7-4-8-12-17)32-21(27(31)37)25(19(33)13-30-32)40-29-24(36)22(34)23(35)26(41-29)28(38)39;1-2/h3-13,15,18,20,22-24,26,29,34-36H,14H2,1-2H3,(H,38,39);1-2H3/t18-,22?,23+,24?,26?,29-;/m1./s1
InChIKeyHFOKXMQCONUWMI-UMASGODASA-N
MW595.65 g/mol
LogP1.78
Rot. Bonds7

About (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

(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 (PubChem CID 145153805) has the molecular formula C31H37N3O9 and a molecular weight of 595.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145153805
Molecular FormulaC31H37N3O9
Molecular Weight595.65 g/mol
Exact Mass595.25
IUPAC Name(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
SMILESCC.CC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)n2ncc(=O)c(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)c2C1=O
InChIInChI=1S/C29H31N3O9.C2H6/c1-15(2)31-14-18(20(16-9-5-3-6-10-16)17-11-7-4-8-12-17)32-21(27(31)37)25(19(33)13-30-32)40-29-24(36)22(34)23(35)26(41-29)28(38)39;1-2/h3-13,15,18,20,22-24,26,29,34-36H,14H2,1-2H3,(H,38,39);1-2H3/t18-,22?,23+,24?,26?,29-;/m1./s1
InChIKeyHFOKXMQCONUWMI-UMASGODASA-N
XLogP1.78
TPSA171.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(8-benzhydryl-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl) 2-[3-[[4-(cyclohexanecarbonyloxy)-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-8-yl]-phenylmethyl]phenyl]oxane-4-carboxylate
CID 123896865
4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115072
3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid
CID 171114881
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
8-benzhydryl-6-(3,3-difluoroprop-2-enyl)-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532607
[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
CID 146186984
4-hydroxy-8-[(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;methane
CID 160650524
(2S,3S,4S,5R)-6-anthracen-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90998603
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.CC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)n2ncc(=O)c(O[C@@H]3OC(C(=O)O)[C@@H](O)C(O)C3O)c2C1=O.
What is the InChIKey of (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?
The InChIKey is HFOKXMQCONUWMI-UMASGODASA-N. The full InChI is InChI=1S/C29H31N3O9.C2H6/c1-15(2)31-14-18(20(16-9-5-3-6-10-16)17-11-7-4-8-12-17)32-21(27(31)37)25(19(33)13-30-32)40-29-24(36)22(34)23(35)26(41-29)28(38)39;1-2/h3-13,15,18,20,22-24,26,29,34-36H,14H2,1-2H3,(H,38,39);1-2H3/t18-,22?,23+,24?,26?,29-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 595.65 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145153805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).