3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile

C20H23N5O2 — CID 171826589

IUPAC3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2O)nnc2c1OCCN2[C@H]1CCCN(C)C1
InChIInChI=1S/C20H23N5O2/c1-13-18(16-6-5-14(11-21)10-17(16)26)22-23-20-19(13)27-9-8-25(20)15-4-3-7-24(2)12-15/h5-6,10,15,26H,3-4,7-9,12H2,1-2H3/t15-/m0/s1
InChIKeyYYYZZTGYOKTXOS-HNNXBMFYSA-N
MW365.44 g/mol
LogP2.32
Rot. Bonds2

About 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile

3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile (PubChem CID 171826589) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile
PubChem CID171826589
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2O)nnc2c1OCCN2[C@H]1CCCN(C)C1
InChIInChI=1S/C20H23N5O2/c1-13-18(16-6-5-14(11-21)10-17(16)26)22-23-20-19(13)27-9-8-25(20)15-4-3-7-24(2)12-15/h5-6,10,15,26H,3-4,7-9,12H2,1-2H3/t15-/m0/s1
InChIKeyYYYZZTGYOKTXOS-HNNXBMFYSA-N
XLogP2.32
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826859
3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826888
5-fluoro-2-[4-methyl-7-[(3R)-1-methylpiperidin-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 171826679
3-(8-cyclohexyl-4-methyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol
CID 171788257
3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826695
5-chloro-6-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]pyridine-3-carbonitrile
CID 171826630
3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826892
4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile
CID 170734022
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
CID 174266714
3-hydroxy-4-[1-methyl-4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-7-yl]benzonitrile
CID 174266635
3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
CID 171826626
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile?
The IUPAC name of 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile (CID 171826589) is 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile?
The canonical SMILES for 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile is Cc1c(-c2ccc(C#N)cc2O)nnc2c1OCCN2[C@H]1CCCN(C)C1.
What is the InChIKey of 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile?
The InChIKey is YYYZZTGYOKTXOS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-13-18(16-6-5-14(11-21)10-17(16)26)22-23-20-19(13)27-9-8-25(20)15-4-3-7-24(2)12-15/h5-6,10,15,26H,3-4,7-9,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile?
3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile has a molecular weight of 365.44 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile is sourced from PubChem (CID 171826589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).