12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

C21H17N5O — CID 44545897

IUPAC12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C21H17N5O/c22-11-16-10-18-19-9-15(12-24-21(19)25-20(18)13-23-16)14-1-3-17(4-2-14)26-5-7-27-8-6-26/h1-4,9-10,12-13H,5-8H2,(H,24,25)
InChIKeyMIEQIOYZKJJFLN-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.49
Rot. Bonds2

About 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile

12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44545897) has the molecular formula C21H17N5O and a molecular weight of 355.40 g/mol. Its IUPAC name is 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44545897
Molecular FormulaC21H17N5O
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12
InChIInChI=1S/C21H17N5O/c22-11-16-10-18-19-9-15(12-24-21(19)25-20(18)13-23-16)14-1-3-17(4-2-14)26-5-7-27-8-6-26/h1-4,9-10,12-13H,5-8H2,(H,24,25)
InChIKeyMIEQIOYZKJJFLN-UHFFFAOYSA-N
XLogP3.49
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[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

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5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
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1-(3-Morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
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CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)pyrrole-2-carbonitrile
CID 89915073
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CID 25053130
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44545901
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CID 46225260
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Frequently Asked Questions

What is the IUPAC name of 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44545897) is 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(N4CCOCC4)cc3)cc12.
What is the InChIKey of 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is MIEQIOYZKJJFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O/c22-11-16-10-18-19-9-15(12-24-21(19)25-20(18)13-23-16)14-1-3-17(4-2-14)26-5-7-27-8-6-26/h1-4,9-10,12-13H,5-8H2,(H,24,25).
What are the key properties of 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile has a molecular weight of 355.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 44545897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).