3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C17H17N3O4 — CID 22122894

IUPAC3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCOc1ccc(=O)n(C2c3cc(C#N)ccc3OC(C)(C)C2O)n1
InChIInChI=1S/C17H17N3O4/c1-17(2)16(22)15(20-14(21)7-6-13(19-20)23-3)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,22H,1-3H3
InChIKeyZIDRVKKVRIFXCM-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.24
Rot. Bonds2

About 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 22122894) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID22122894
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCOc1ccc(=O)n(C2c3cc(C#N)ccc3OC(C)(C)C2O)n1
InChIInChI=1S/C17H17N3O4/c1-17(2)16(22)15(20-14(21)7-6-13(19-20)23-3)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,22H,1-3H3
InChIKeyZIDRVKKVRIFXCM-UHFFFAOYSA-N
XLogP1.24
TPSA97.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14739603
3-hydroxy-2,2-dimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14182616
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
CID 22122800
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 22846571
(3R,4S)-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 70411192
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-3,4-dihydrochromene-6-carbonitrile
CID 22844947
4-(3-chloro-2-oxo-1-pyridinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122943
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 139667245
(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22844951
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14511072
3-hydroxy-2,2-dimethyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 19373583
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 18644256

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 22122894) is 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is COc1ccc(=O)n(C2c3cc(C#N)ccc3OC(C)(C)C2O)n1.
What is the InChIKey of 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is ZIDRVKKVRIFXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-17(2)16(22)15(20-14(21)7-6-13(19-20)23-3)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,22H,1-3H3.
What are the key properties of 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 22122894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).