8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C23H21N5O — CID 87307595

IUPAC8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[NH+]([O-])c1ncc(-c3ccc(CN4CCCCC4)cc3)cc1-2
InChIInChI=1S/C23H21N5O/c24-12-19-11-20-21-10-18(13-26-23(21)28(29)22(20)14-25-19)17-6-4-16(5-7-17)15-27-8-2-1-3-9-27/h4-7,10-11,13-14,28H,1-3,8-9,15H2
InChIKeyRQPUNBCMGZLOQS-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.33
Rot. Bonds3

About 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 87307595) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID87307595
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[NH+]([O-])c1ncc(-c3ccc(CN4CCCCC4)cc3)cc1-2
InChIInChI=1S/C23H21N5O/c24-12-19-11-20-21-10-18(13-26-23(21)28(29)22(20)14-25-19)17-6-4-16(5-7-17)15-27-8-2-1-3-9-27/h4-7,10-11,13-14,28H,1-3,8-9,15H2
InChIKeyRQPUNBCMGZLOQS-UHFFFAOYSA-N
XLogP3.33
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile with MolForge

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Related Compounds

5-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]pyridine-2-carbonitrile
CID 133358839
3-hydroxy-12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
CID 58266416
5-(3-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]-7H-cyclopenta[b]pyridine
CID 164989840
5-(3,4-dichlorophenyl)-2-[4-[4-(pyrrolidin-1-ylmethyl)phenyl]but-1-ynyl]pyridine
CID 10342909
12-[4-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266637
4-[2-fluoro-5-[4-(piperidin-1-ylmethyl)phenyl]-3-pyridinyl]-6-methoxypyridin-3-amine
CID 58266841
4-[[4-[4-(piperidin-1-ylmethyl)phenyl]phenyl]methyl]morpholine
CID 44588214
1-[[4-[4-(2-piperidin-1-ylethyl)phenyl]phenyl]methyl]piperidine
CID 25147728
12-[4-(piperidin-1-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbohydrazide
CID 58266826
3-[4-fluoro-2-[4-(piperidin-1-ylmethyl)phenyl]phenyl]propanenitrile
CID 154846633
1-[(4-methylphenyl)methyl]azepane
CID 3951815
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411

Frequently Asked Questions

What is the IUPAC name of 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 87307595) is 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[NH+]([O-])c1ncc(-c3ccc(CN4CCCCC4)cc3)cc1-2.
What is the InChIKey of 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is RQPUNBCMGZLOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c24-12-19-11-20-21-10-18(13-26-23(21)28(29)22(20)14-25-19)17-6-4-16(5-7-17)15-27-8-2-1-3-9-27/h4-7,10-11,13-14,28H,1-3,8-9,15H2.
What are the key properties of 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 383.46 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxido-12-[4-(piperidin-1-ylmethyl)phenyl]-5,10-diaza-8-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 87307595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).