4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile

C22H24N6O — CID 75236193

IUPAC4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCN43)CC2)cc1
InChIInChI=1S/C22H24N6O/c23-13-16-3-5-18(6-4-16)27-10-8-26(9-11-27)15-17-12-19-21(24-14-17)28-7-1-2-20(28)22(29)25-19/h3-6,12,14,20H,1-2,7-11,15H2,(H,25,29)
InChIKeyQQALHMPYPPZKKK-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.20
Rot. Bonds3

About 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile

4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 75236193) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID75236193
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCN43)CC2)cc1
InChIInChI=1S/C22H24N6O/c23-13-16-3-5-18(6-4-16)27-10-8-26(9-11-27)15-17-12-19-21(24-14-17)28-7-1-2-20(28)22(29)25-19/h3-6,12,14,20H,1-2,7-11,15H2,(H,25,29)
InChIKeyQQALHMPYPPZKKK-UHFFFAOYSA-N
XLogP2.20
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

3-fluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864918
4-[4-[[(10R)-9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 46864478
2,6-difluoro-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzonitrile
CID 58324427
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
CID 76760523
(10S)-5-[[4-[4-(4-methyl-2-pyridinyl)phenyl]piperazin-1-yl]methyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 58324390
(6S)-11-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-7-one
CID 58324446
ethyl 4-[4-[[(10S)-9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl]methyl]piperazin-1-yl]benzoate
CID 58324502
N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 58324370
N,3-dimethyl-4-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]benzamide
CID 46864775
6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 66774479
4-[3-methyl-4-[(9-oxo-12-thia-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]benzonitrile
CID 76760519
(10S)-5-(hydroxymethyl)-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one;6-[4-[(9-oxo-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 67143857

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile (CID 75236193) is 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCN43)CC2)cc1.
What is the InChIKey of 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is QQALHMPYPPZKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c23-13-16-3-5-18(6-4-16)27-10-8-26(9-11-27)15-17-12-19-21(24-14-17)28-7-1-2-20(28)22(29)25-19/h3-6,12,14,20H,1-2,7-11,15H2,(H,25,29).
What are the key properties of 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile?
4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 388.48 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 75236193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).