4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile

C18H20N4O4 — CID 54090774

IUPAC4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(c2ccc(=O)n(CCN)n2)C1(O)O
InChIInChI=1S/C18H20N4O4/c1-17(2)18(24,25)16(12-9-11(10-20)3-5-14(12)26-17)13-4-6-15(23)22(21-13)8-7-19/h3-6,9,16,24-25H,7-8,19H2,1-2H3
InChIKeyMTRMLRKAOCLOFV-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.06
Rot. Bonds3

About 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile

4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile (PubChem CID 54090774) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile
PubChem CID54090774
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(c2ccc(=O)n(CCN)n2)C1(O)O
InChIInChI=1S/C18H20N4O4/c1-17(2)18(24,25)16(12-9-11(10-20)3-5-14(12)26-17)13-4-6-15(23)22(21-13)8-7-19/h3-6,9,16,24-25H,7-8,19H2,1-2H3
InChIKeyMTRMLRKAOCLOFV-UHFFFAOYSA-N
XLogP0.06
TPSA134.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-hydroxy-4-[[1-(2-methoxyethyl)-6-oxopyridazin-3-yl]amino]-2,2-bis(methoxymethyl)-3,4-dihydrochromene-6-carbonitrile
CID 10646288
4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14739603
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
(3S,4R)-3-hydroxy-2,2-dimethyl-4-[(1-methyl-6-oxopyridazin-3-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 22846571
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
1-(6-cyano-3-hydroxy-2,2,3-trimethyl-4H-chromen-4-yl)-6-oxopyridine-3-carboxylic acid
CID 22123051
(3S,4R)-3-hydroxy-2,2-bis(methoxymethyl)-4-[[1-(2-methylsulfonylethyl)-6-oxopyridazin-3-yl]amino]-3,4-dihydrochromene-6-carbonitrile
CID 22882638
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
3-amino-3-hydroxy-2,2-dimethyl-4-pyrrolidin-1-yl-4H-chromene-6-carbonitrile
CID 70526872
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122894
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile?
The IUPAC name of 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile (CID 54090774) is 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile.
What is the SMILES notation for 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile?
The canonical SMILES for 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(c2ccc(=O)n(CCN)n2)C1(O)O.
What is the InChIKey of 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile?
The InChIKey is MTRMLRKAOCLOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-17(2)18(24,25)16(12-9-11(10-20)3-5-14(12)26-17)13-4-6-15(23)22(21-13)8-7-19/h3-6,9,16,24-25H,7-8,19H2,1-2H3.
What are the key properties of 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile?
4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile has a molecular weight of 356.38 g/mol, XLogP of 0.06, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-aminoethyl)-6-oxopyridazin-3-yl]-3,3-dihydroxy-2,2-dimethyl-4H-chromene-6-carbonitrile is sourced from PubChem (CID 54090774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).