3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile

C20H18N6O2 — CID 171830801

IUPAC3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
SMILESCN1CCCC(Nc2nnc(-c3ccc(C#N)cc3O)c3ccncc23)C1=O
InChIInChI=1S/C20H18N6O2/c1-26-8-2-3-16(20(26)28)23-19-15-11-22-7-6-13(15)18(24-25-19)14-5-4-12(10-21)9-17(14)27/h4-7,9,11,16,27H,2-3,8H2,1H3,(H,23,25)
InChIKeyKYJRPRMTTJCWRY-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.30
Rot. Bonds3

About 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile

3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile (PubChem CID 171830801) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
PubChem CID171830801
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile
SMILESCN1CCCC(Nc2nnc(-c3ccc(C#N)cc3O)c3ccncc23)C1=O
InChIInChI=1S/C20H18N6O2/c1-26-8-2-3-16(20(26)28)23-19-15-11-22-7-6-13(15)18(24-25-19)14-5-4-12(10-21)9-17(14)27/h4-7,9,11,16,27H,2-3,8H2,1H3,(H,23,25)
InChIKeyKYJRPRMTTJCWRY-UHFFFAOYSA-N
XLogP2.30
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The IUPAC name of 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile (CID 171830801) is 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The canonical SMILES for 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile is CN1CCCC(Nc2nnc(-c3ccc(C#N)cc3O)c3ccncc23)C1=O.
What is the InChIKey of 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
The InChIKey is KYJRPRMTTJCWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-26-8-2-3-16(20(26)28)23-19-15-11-22-7-6-13(15)18(24-25-19)14-5-4-12(10-21)9-17(14)27/h4-7,9,11,16,27H,2-3,8H2,1H3,(H,23,25).
What are the key properties of 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile?
3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-[(1-methyl-2-oxopiperidin-3-yl)amino]pyrido[3,4-d]pyridazin-1-yl]benzonitrile is sourced from PubChem (CID 171830801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).