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

C22H19N5O — CID 44545824

IUPAC12-[4-(morpholin-4-ylmethyl)phenyl]-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(CN4CCOCC4)cc3)cc12
InChIInChI=1S/C22H19N5O/c23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-28-8-6-27/h1-4,9-10,12-13H,5-8,14H2,(H,25,26)
InChIKeySDQRYPMSEJDQLP-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.48
Rot. Bonds3

About 12-[4-(morpholin-4-ylmethyl)phenyl]-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-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (PubChem CID 44545824) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 12-[4-(morpholin-4-ylmethyl)phenyl]-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-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
PubChem CID44545824
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name12-[4-(morpholin-4-ylmethyl)phenyl]-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(CN4CCOCC4)cc3)cc12
InChIInChI=1S/C22H19N5O/c23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-28-8-6-27/h1-4,9-10,12-13H,5-8,14H2,(H,25,26)
InChIKeySDQRYPMSEJDQLP-UHFFFAOYSA-N
XLogP3.48
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[4-(morpholin-4-ylmethyl)phenyl]-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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CID 44545757
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469
1-(3-Morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157185
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
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 11431759
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44545901
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
N-[3-(6-Cyano-9h-Pyrrolo[2,3-B:5,4-C']dipyridin-3-Yl)phenyl]acetamide
CID 68346820

Frequently Asked Questions

What is the IUPAC name of 12-[4-(morpholin-4-ylmethyl)phenyl]-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-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile (CID 44545824) is 12-[4-(morpholin-4-ylmethyl)phenyl]-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-ylmethyl)phenyl]-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-ylmethyl)phenyl]-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(CN4CCOCC4)cc3)cc12.
What is the InChIKey of 12-[4-(morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile?
The InChIKey is SDQRYPMSEJDQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c23-11-18-10-19-20-9-17(12-25-22(20)26-21(19)13-24-18)16-3-1-15(2-4-16)14-27-5-7-28-8-6-27/h1-4,9-10,12-13H,5-8,14H2,(H,25,26).
What are the key properties of 12-[4-(morpholin-4-ylmethyl)phenyl]-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-ylmethyl)phenyl]-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 369.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(morpholin-4-ylmethyl)phenyl]-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 44545824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).