4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

C22H21N3O4 — CID 156512408

IUPAC4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESCOc1cccc([C@H](c2ccccc2)C2CN(C)C(=O)c3c(O)c(=O)cnn32)c1
InChIInChI=1S/C22H21N3O4/c1-24-13-17(25-20(22(24)28)21(27)18(26)12-23-25)19(14-7-4-3-5-8-14)15-9-6-10-16(11-15)29-2/h3-12,17,19,27H,13H2,1-2H3/t17?,19-/m0/s1
InChIKeyUGTBHJUGDQOZMQ-NNBQYGFHSA-N
MW391.43 g/mol
LogP2.42
Rot. Bonds4

About 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 156512408) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

Molecular Properties

Compound Name4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
PubChem CID156512408
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESCOc1cccc([C@H](c2ccccc2)C2CN(C)C(=O)c3c(O)c(=O)cnn32)c1
InChIInChI=1S/C22H21N3O4/c1-24-13-17(25-20(22(24)28)21(27)18(26)12-23-25)19(14-7-4-3-5-8-14)15-9-6-10-16(11-15)29-2/h3-12,17,19,27H,13H2,1-2H3/t17?,19-/m0/s1
InChIKeyUGTBHJUGDQOZMQ-NNBQYGFHSA-N
XLogP2.42
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-hydroxy-8-[(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;methane
CID 160650524
(8R)-4-hydroxy-6-methyl-8-[(S)-phenyl(pyrazol-1-yl)methyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532549
(8R)-8-[(S)-(3,4-diethynyl-4H-pyrazol-1-ium-1-yl)-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 140739359
8-[[3,4-bis(2-cyclopropylethynyl)pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532388
(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 137174664
2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134282163
[(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
CID 122532464
(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
(2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282043
(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282034
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
2-cyclopropyl-2-(3-methoxyphenyl)acetic acid
CID 82024075

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The IUPAC name of 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 156512408) is 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.
What is the SMILES notation for 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The canonical SMILES for 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is COc1cccc([C@H](c2ccccc2)C2CN(C)C(=O)c3c(O)c(=O)cnn32)c1.
What is the InChIKey of 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The InChIKey is UGTBHJUGDQOZMQ-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-24-13-17(25-20(22(24)28)21(27)18(26)12-23-25)19(14-7-4-3-5-8-14)15-9-6-10-16(11-15)29-2/h3-12,17,19,27H,13H2,1-2H3/t17?,19-/m0/s1.
What are the key properties of 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 391.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 156512408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).