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

C25H23N5O — CID 58266637

IUPAC12-[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
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC5(CC4)COC5)cc3)cc12
InChIInChI=1S/C25H23N5O/c26-11-20-10-21-22-9-19(12-28-24(22)29-23(21)13-27-20)18-3-1-17(2-4-18)14-30-7-5-25(6-8-30)15-31-16-25/h1-4,9-10,12-13H,5-8,14-16H2,(H,28,29)
InChIKeyRWFYAMVEFZZVDS-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.26
Rot. Bonds3

About 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

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 (PubChem CID 58266637) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID58266637
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name12-[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
SMILESN#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC5(CC4)COC5)cc3)cc12
InChIInChI=1S/C25H23N5O/c26-11-20-10-21-22-9-19(12-28-24(22)29-23(21)13-27-20)18-3-1-17(2-4-18)14-30-7-5-25(6-8-30)15-31-16-25/h1-4,9-10,12-13H,5-8,14-16H2,(H,28,29)
InChIKeyRWFYAMVEFZZVDS-UHFFFAOYSA-N
XLogP4.26
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
6-(4-{[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylnicotinonitrile
CID 11431759
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
12-[4-(Piperidin-1-ylmethyl)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44546493
4-amino-2-butoxy-7-((6-(pyrrolidine-1-ylmethyl)pyridine-3-yl)methyl)-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile
CID 118900064
2-[4-(Piperazin-1-Yl)phenyl]-1h-Pyrrolo[2,3-B]pyridine-4-Carbonitrile
CID 131704449
4-{5H-pyrrolo[2,3-b]pyrazin-6-yl}benzonitrile
CID 6538779
6-(4-{[4-(6-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylpyridine-3-carbonitrile
CID 11225451
6-(4-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylpyridine-3-carbonitrile
CID 11454186
2-[4-(1H-Benzoimidazol-2-ylmethyl)-piperazin-1-yl]-nicotinonitrile
CID 9836662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC5(CC4)COC5)cc3)cc12.
What is the InChIKey of 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?
The InChIKey is RWFYAMVEFZZVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c26-11-20-10-21-22-9-19(12-28-24(22)29-23(21)13-27-20)18-3-1-17(2-4-18)14-30-7-5-25(6-8-30)15-31-16-25/h1-4,9-10,12-13H,5-8,14-16H2,(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 409.49 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58266637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).