4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

C24H27N5O2 — CID 136626078

IUPAC4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN1CC[C@]2(C)CN(c3ccc(-c4ccc(-c5ccn(C)c(=O)c5)cc4O)nn3)C[C@H]12
InChIInChI=1S/C24H27N5O2/c1-24-9-11-27(2)21(24)14-29(15-24)22-7-6-19(25-26-22)18-5-4-16(12-20(18)30)17-8-10-28(3)23(31)13-17/h4-8,10,12-13,21,30H,9,11,14-15H2,1-3H3/t21-,24+/m0/s1
InChIKeyDGBHGGZCSTXOIB-XUZZJYLKSA-N
MW417.51 g/mol
LogP2.75
Rot. Bonds3

About 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 136626078) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID136626078
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCN1CC[C@]2(C)CN(c3ccc(-c4ccc(-c5ccn(C)c(=O)c5)cc4O)nn3)C[C@H]12
InChIInChI=1S/C24H27N5O2/c1-24-9-11-27(2)21(24)14-29(15-24)22-7-6-19(25-26-22)18-5-4-16(12-20(18)30)17-8-10-28(3)23(31)13-17/h4-8,10,12-13,21,30H,9,11,14-15H2,1-3H3/t21-,24+/m0/s1
InChIKeyDGBHGGZCSTXOIB-XUZZJYLKSA-N
XLogP2.75
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Related Compounds

4-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 155407396
5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one
CID 167504145
4-[4-[6-[[(5R,6R)-6-fluoro-2-azabicyclo[2.2.1]heptan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 167369547
4-[4-[6-[3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 167503745
2-[6-[(3R)-3-(cyclobutylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-5-(2-methyl-1,3-thiazol-5-yl)phenol
CID 167503996
5-(6-methoxypyrimidin-4-yl)-2-[6-[(3R)-3-methyl-3-(oxetan-3-ylamino)pyrrolidin-1-yl]pyridazin-3-yl]phenol
CID 167503702
4-[4-[(8R)-8-[(3R,5S,7S)-3,7-dimethyl-8-azatricyclo[5.2.1.03,9]decan-5-yl]-5,6,7,8-tetrahydrocinnolin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 162764627
4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one
CID 170041142
4-[4-[(1Z,3E)-1,4-diamino-4-[(3R,4S)-3-amino-3-ethyl-4-methylpyrrolidin-1-yl]buta-1,3-dienyl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 166776759
6-[4-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 155409166
4-[4-[8-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]thiazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 168845915
2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155082853

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one (CID 136626078) is 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is CN1CC[C@]2(C)CN(c3ccc(-c4ccc(-c5ccn(C)c(=O)c5)cc4O)nn3)C[C@H]12.
What is the InChIKey of 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is DGBHGGZCSTXOIB-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-24-9-11-27(2)21(24)14-29(15-24)22-7-6-19(25-26-22)18-5-4-16(12-20(18)30)17-8-10-28(3)23(31)13-17/h4-8,10,12-13,21,30H,9,11,14-15H2,1-3H3/t21-,24+/m0/s1.
What are the key properties of 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 417.51 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[(3aR,6aR)-1,3a-dimethyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-5-yl]pyridazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 136626078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).