2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile

C23H24N6O — CID 170112930

IUPAC2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ncc(N3C4COCC3C4)cc12
InChIInChI=1S/C23H24N6O/c1-13-16(9-24)5-4-6-20(13)14(2)26-23-21-8-17(10-25-22(21)15(3)27-28-23)29-18-7-19(29)12-30-11-18/h4-6,8,10,14,18-19H,7,11-12H2,1-3H3,(H,26,28)/t14-,18?,19?/m1/s1
InChIKeyRBIVUPCUYBPLDQ-FTXHTYHOSA-N
MW400.49 g/mol
LogP3.66
Rot. Bonds4

About 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile

2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile (PubChem CID 170112930) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
PubChem CID170112930
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ncc(N3C4COCC3C4)cc12
InChIInChI=1S/C23H24N6O/c1-13-16(9-24)5-4-6-20(13)14(2)26-23-21-8-17(10-25-22(21)15(3)27-28-23)29-18-7-19(29)12-30-11-18/h4-6,8,10,14,18-19H,7,11-12H2,1-3H3,(H,26,28)/t14-,18?,19?/m1/s1
InChIKeyRBIVUPCUYBPLDQ-FTXHTYHOSA-N
XLogP3.66
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile with MolForge

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Related Compounds

2-methyl-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
CID 168954211
N-[(1R)-1-(2,3-difluorophenyl)ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954188
8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112911
2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
CID 170113133
1-[difluoro-[2-fluoro-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]phenyl]methyl]cyclopropan-1-ol
CID 170112918
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-8-methyl-3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrido[2,3-d]pyridazin-5-amine
CID 168954246
2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile;hydrochloride
CID 168845633
2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136
2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527581
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
8-methyl-N-[(1R)-1-(2-methyl-3-pyridinyl)ethyl]-3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[2,3-d]pyridazin-5-amine
CID 170110443

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile?
The IUPAC name of 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile (CID 170112930) is 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ncc(N3C4COCC3C4)cc12.
What is the InChIKey of 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile?
The InChIKey is RBIVUPCUYBPLDQ-FTXHTYHOSA-N. The full InChI is InChI=1S/C23H24N6O/c1-13-16(9-24)5-4-6-20(13)14(2)26-23-21-8-17(10-25-22(21)15(3)27-28-23)29-18-7-19(29)12-30-11-18/h4-6,8,10,14,18-19H,7,11-12H2,1-3H3,(H,26,28)/t14-,18?,19?/m1/s1.
What are the key properties of 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile?
2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 170112930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).