3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile

C23H29N5 — CID 171826695

IUPAC3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
SMILESCc1cc(C#N)cc(C)c1-c1nnc2c(c1C)CCCN2C1CCCN(C)C1
InChIInChI=1S/C23H29N5/c1-15-11-18(13-24)12-16(2)21(15)22-17(3)20-8-6-10-28(23(20)26-25-22)19-7-5-9-27(4)14-19/h11-12,19H,5-10,14H2,1-4H3
InChIKeyQJCXWKSHHKDEBK-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.79
Rot. Bonds2

About 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile

3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile (PubChem CID 171826695) has the molecular formula C23H29N5 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
PubChem CID171826695
Molecular FormulaC23H29N5
Molecular Weight375.52 g/mol
Exact Mass375.24
IUPAC Name3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
SMILESCc1cc(C#N)cc(C)c1-c1nnc2c(c1C)CCCN2C1CCCN(C)C1
InChIInChI=1S/C23H29N5/c1-15-11-18(13-24)12-16(2)21(15)22-17(3)20-8-6-10-28(23(20)26-25-22)19-7-5-9-27(4)14-19/h11-12,19H,5-10,14H2,1-4H3
InChIKeyQJCXWKSHHKDEBK-UHFFFAOYSA-N
XLogP3.79
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The IUPAC name of 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) is 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile is Cc1cc(C#N)cc(C)c1-c1nnc2c(c1C)CCCN2C1CCCN(C)C1.
What is the InChIKey of 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The InChIKey is QJCXWKSHHKDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5/c1-15-11-18(13-24)12-16(2)21(15)22-17(3)20-8-6-10-28(23(20)26-25-22)19-7-5-9-27(4)14-19/h11-12,19H,5-10,14H2,1-4H3.
What are the key properties of 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile has a molecular weight of 375.52 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-methyl-8-(1-methylpiperidin-3-yl)-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171826695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).