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

C22H27N5 — CID 171826859

IUPAC3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nnc2c(c1C)CCCN2[C@H]1CCCN(C)C1
InChIInChI=1S/C22H27N5/c1-15-12-17(13-23)8-9-19(15)21-16(2)20-7-5-11-27(22(20)25-24-21)18-6-4-10-26(3)14-18/h8-9,12,18H,4-7,10-11,14H2,1-3H3/t18-/m0/s1
InChIKeyNSHDYVQEJWPZTH-SFHVURJKSA-N
MW361.49 g/mol
LogP3.48
Rot. Bonds2

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

3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile (PubChem CID 171826859) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
PubChem CID171826859
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1nnc2c(c1C)CCCN2[C@H]1CCCN(C)C1
InChIInChI=1S/C22H27N5/c1-15-12-17(13-23)8-9-19(15)21-16(2)20-7-5-11-27(22(20)25-24-21)18-6-4-10-26(3)14-18/h8-9,12,18H,4-7,10-11,14H2,1-3H3/t18-/m0/s1
InChIKeyNSHDYVQEJWPZTH-SFHVURJKSA-N
XLogP3.48
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-chloro-5-methyl-4-[4-methyl-8-[(3R)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile
CID 171826892
5-chloro-6-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]pyridine-3-carbonitrile
CID 171826630
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
3-hydroxy-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]benzonitrile
CID 171826589
3-[2-(difluoromethyl)-4-(trifluoromethyl)phenyl]-4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
CID 171826626
4-methyl-8-(1-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazine
CID 171826546
5-fluoro-2-[4-methyl-7-[(3R)-1-methylpiperidin-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 171826679
2-[4-methyl-8-[(3R)-1-piperidin-4-ylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838036
2-[4-methyl-8-[(3R)-piperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837872
4-[3-[(3aS,7aR)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-5-methyl-1,2,4-triazin-6-yl]-3-hydroxybenzonitrile
CID 170734022
3-hydroxy-4-[1-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[4,5-d]pyridazin-4-yl]benzonitrile
CID 174266714

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile (CID 171826859) is 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile is Cc1cc(C#N)ccc1-c1nnc2c(c1C)CCCN2[C@H]1CCCN(C)C1.
What is the InChIKey of 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
The InChIKey is NSHDYVQEJWPZTH-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N5/c1-15-12-17(13-23)8-9-19(15)21-16(2)20-7-5-11-27(22(20)25-24-21)18-6-4-10-26(3)14-18/h8-9,12,18H,4-7,10-11,14H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile?
3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile has a molecular weight of 361.49 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-methyl-8-[(3S)-1-methylpiperidin-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 171826859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).