3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile

C21H23N5O2 — CID 171826888

IUPAC3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2O)nnc2c1CCC(=O)N2[C@H]1CCCN(C)C1
InChIInChI=1S/C21H23N5O2/c1-13-16-7-8-19(28)26(15-4-3-9-25(2)12-15)21(16)24-23-20(13)17-6-5-14(11-22)10-18(17)27/h5-6,10,15,27H,3-4,7-9,12H2,1-2H3/t15-/m0/s1
InChIKeySOUJFSSMLRPYIK-HNNXBMFYSA-N
MW377.45 g/mol
LogP2.40
Rot. Bonds2

About 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile

3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile (PubChem CID 171826888) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile
PubChem CID171826888
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile
SMILESCc1c(-c2ccc(C#N)cc2O)nnc2c1CCC(=O)N2[C@H]1CCCN(C)C1
InChIInChI=1S/C21H23N5O2/c1-13-16-7-8-19(28)26(15-4-3-9-25(2)12-15)21(16)24-23-20(13)17-6-5-14(11-22)10-18(17)27/h5-6,10,15,27H,3-4,7-9,12H2,1-2H3/t15-/m0/s1
InChIKeySOUJFSSMLRPYIK-HNNXBMFYSA-N
XLogP2.40
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The IUPAC name of 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) is 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile is Cc1c(-c2ccc(C#N)cc2O)nnc2c1CCC(=O)N2[C@H]1CCCN(C)C1.
What is the InChIKey of 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The InChIKey is SOUJFSSMLRPYIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-13-16-7-8-19(28)26(15-4-3-9-25(2)12-15)21(16)24-23-20(13)17-6-5-14(11-22)10-18(17)27/h5-6,10,15,27H,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]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile?
3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile has a molecular weight of 377.45 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-7-oxo-5,6-dihydropyrido[2,3-c]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171826888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).