3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile

C18H18ClN5O — CID 172905002

IUPAC3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile
SMILESCn1ncc(N2CC3CC(C2)N3Cc2cccc(C#N)c2)c(Cl)c1=O
InChIInChI=1S/C18H18ClN5O/c1-22-18(25)17(19)16(8-21-22)23-10-14-6-15(11-23)24(14)9-13-4-2-3-12(5-13)7-20/h2-5,8,14-15H,6,9-11H2,1H3
InChIKeyNSVZUBRLUVGJDH-UHFFFAOYSA-N
MW355.83 g/mol
LogP1.77
Rot. Bonds3

About 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile

3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile (PubChem CID 172905002) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile
PubChem CID172905002
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile
SMILESCn1ncc(N2CC3CC(C2)N3Cc2cccc(C#N)c2)c(Cl)c1=O
InChIInChI=1S/C18H18ClN5O/c1-22-18(25)17(19)16(8-21-22)23-10-14-6-15(11-23)24(14)9-13-4-2-3-12(5-13)7-20/h2-5,8,14-15H,6,9-11H2,1H3
InChIKeyNSVZUBRLUVGJDH-UHFFFAOYSA-N
XLogP1.77
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(4-ethylphenyl)acetamide
CID 172905222
3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]benzonitrile
CID 134792406
5-[6-(1,3-benzothiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-4-chloro-2-methylpyridazin-3-one
CID 172905570
3-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
CID 67276098
4-chloro-2-methyl-5-[6-[3-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 172905060
4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
CID 175651645
4-chloro-2-methyl-5-[3-(phenoxymethyl)piperidin-1-yl]pyridazin-3-one
CID 133308219
3-[[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 95311248
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
CID 84690534
3-[(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]benzonitrile
CID 84679120
4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile (CID 172905002) is 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile is Cn1ncc(N2CC3CC(C2)N3Cc2cccc(C#N)c2)c(Cl)c1=O.
What is the InChIKey of 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile?
The InChIKey is NSVZUBRLUVGJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-22-18(25)17(19)16(8-21-22)23-10-14-6-15(11-23)24(14)9-13-4-2-3-12(5-13)7-20/h2-5,8,14-15H,6,9-11H2,1H3.
What are the key properties of 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile?
3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile has a molecular weight of 355.83 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]benzonitrile is sourced from PubChem (CID 172905002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).