7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile

C25H23N7O2 — CID 3947077

IUPAC7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile
SMILESCC1=Nc2nc(N3CC(C)OC(C)C3)c(C#N)c3c4c(nc(c23)N1)N(c1ccccc1)C(=O)C4
InChIInChI=1S/C25H23N7O2/c1-13-11-31(12-14(2)34-13)24-18(10-26)20-17-9-19(33)32(16-7-5-4-6-8-16)25(17)30-23-21(20)22(29-24)27-15(3)28-23/h4-8,13-14H,9,11-12H2,1-3H3,(H,27,28,29,30)
InChIKeyYMOBYMQTKDMKQU-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.81
Rot. Bonds2

About 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile

7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile (PubChem CID 3947077) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile.

Molecular Properties

Compound Name7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile
PubChem CID3947077
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile
SMILESCC1=Nc2nc(N3CC(C)OC(C)C3)c(C#N)c3c4c(nc(c23)N1)N(c1ccccc1)C(=O)C4
InChIInChI=1S/C25H23N7O2/c1-13-11-31(12-14(2)34-13)24-18(10-26)20-17-9-19(33)32(16-7-5-4-6-8-16)25(17)30-23-21(20)22(29-24)27-15(3)28-23/h4-8,13-14H,9,11-12H2,1-3H3,(H,27,28,29,30)
InChIKeyYMOBYMQTKDMKQU-UHFFFAOYSA-N
XLogP3.81
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile?
The IUPAC name of 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile (CID 3947077) is 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile.
What is the SMILES notation for 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile?
The canonical SMILES for 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile is CC1=Nc2nc(N3CC(C)OC(C)C3)c(C#N)c3c4c(nc(c23)N1)N(c1ccccc1)C(=O)C4.
What is the InChIKey of 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile?
The InChIKey is YMOBYMQTKDMKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-13-11-31(12-14(2)34-13)24-18(10-26)20-17-9-19(33)32(16-7-5-4-6-8-16)25(17)30-23-21(20)22(29-24)27-15(3)28-23/h4-8,13-14H,9,11-12H2,1-3H3,(H,27,28,29,30).
What are the key properties of 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile?
7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile has a molecular weight of 453.51 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethylmorpholin-4-yl)-3-methyl-12-oxo-13-phenyl-2,4,6,13,15-pentazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),3,5,7,9,14-hexaene-8-carbonitrile is sourced from PubChem (CID 3947077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).