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

C22H21N3O3 — CID 177223479

IUPAC(8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESC[C@@H](c1ccccc1)N1C[C@H](Cc2ccccc2)n2ncc(=O)c(O)c2C1=O
InChIInChI=1S/C22H21N3O3/c1-15(17-10-6-3-7-11-17)24-14-18(12-16-8-4-2-5-9-16)25-20(22(24)28)21(27)19(26)13-23-25/h2-11,13,15,18,27H,12,14H2,1H3/t15-,18-/m0/s1
InChIKeyJGRNHWPKGBYPBU-YJBOKZPZSA-N
MW375.43 g/mol
LogP2.95
Rot. Bonds4

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

(8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 177223479) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

Molecular Properties

Compound Name(8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
PubChem CID177223479
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESC[C@@H](c1ccccc1)N1C[C@H](Cc2ccccc2)n2ncc(=O)c(O)c2C1=O
InChIInChI=1S/C22H21N3O3/c1-15(17-10-6-3-7-11-17)24-14-18(12-16-8-4-2-5-9-16)25-20(22(24)28)21(27)19(26)13-23-25/h2-11,13,15,18,27H,12,14H2,1H3/t15-,18-/m0/s1
InChIKeyJGRNHWPKGBYPBU-YJBOKZPZSA-N
XLogP2.95
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione with MolForge

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Related Compounds

methyl 7-benzyl-3-hydroxy-4-oxo-5-propan-2-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxylate
CID 126713340
(8R)-4-hydroxy-6-methyl-8-[(S)-phenyl(pyrazol-1-yl)methyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532549
4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 156512408
8-benzhydryl-6-(3,3-difluoroprop-2-enyl)-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532607
4-hydroxy-8-[(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;methane
CID 160650524
8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 138525239
2-benzhydryl-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134306672
2-benzhydryl-7-hydroxy-1,3,4,10-tetrazatricyclo[8.5.0.03,8]pentadeca-4,7-diene-6,9-dione
CID 134281998
8-[[3,4-bis[2-(1-hydroxycyclobutyl)ethynyl]pyrazol-1-yl]-phenylmethyl]-4-hydroxy-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532377
2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134282163
6-benzyl-4-hydroxy-8-(1-methylindazol-3-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 177223473
3-hydroxy-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-2-one
CID 58335409

Frequently Asked Questions

What is the IUPAC name of (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The IUPAC name of (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 177223479) is (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.
What is the SMILES notation for (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The canonical SMILES for (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is C[C@@H](c1ccccc1)N1C[C@H](Cc2ccccc2)n2ncc(=O)c(O)c2C1=O.
What is the InChIKey of (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The InChIKey is JGRNHWPKGBYPBU-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15(17-10-6-3-7-11-17)24-14-18(12-16-8-4-2-5-9-16)25-20(22(24)28)21(27)19(26)13-23-25/h2-11,13,15,18,27H,12,14H2,1H3/t15-,18-/m0/s1.
What are the key properties of (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
(8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 375.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-benzyl-4-hydroxy-6-[(1S)-1-phenylethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 177223479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).