3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile

C27H24N4O2 — CID 24983273

IUPAC3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile
SMILESCOc1ccc2c(c1C)CCc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)C1=O
InChIInChI=1S/C27H24N4O2/c1-16-21-10-9-18-7-8-20(19-6-4-5-17(13-19)15-28)14-23(18)27(22(21)11-12-24(16)33-3)25(32)31(2)26(29)30-27/h4-8,11-14H,9-10H2,1-3H3,(H2,29,30)
InChIKeyCLSRJAOVGWRDDW-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.67
Rot. Bonds2

About 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile

3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile (PubChem CID 24983273) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile
PubChem CID24983273
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile
SMILESCOc1ccc2c(c1C)CCc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)C1=O
InChIInChI=1S/C27H24N4O2/c1-16-21-10-9-18-7-8-20(19-6-4-5-17(13-19)15-28)14-23(18)27(22(21)11-12-24(16)33-3)25(32)31(2)26(29)30-27/h4-8,11-14H,9-10H2,1-3H3,(H2,29,30)
InChIKeyCLSRJAOVGWRDDW-UHFFFAOYSA-N
XLogP3.67
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-13'-methoxy-3,12'-dimethyl-5'-pyrimidin-5-ylspiro[imidazole-5,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-4-one
CID 16725801
2-amino-6'-methoxy-3,5'-dimethyl-2'-pyridin-3-ylspiro[imidazole-5,9'-xanthene]-4-one
CID 53492521
3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 11624078
CID 58197581
CID 58197581
3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
CID 15982303
3-[3-[2-amino-4-[6-(difluoromethyl)-3-pyridinyl]-1-methyl-5-oxoimidazol-4-yl]phenyl]benzonitrile
CID 146623015
(5R)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
CID 11682506
3-[2'-amino-2-(2,3-difluorophenyl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424175
3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile
CID 77193641
3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile
CID 91419393
3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58423975
3-[(2R,4S)-2'-amino-1'-methyl-5'-oxo-2-thiophen-2-ylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58424787

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile?
The IUPAC name of 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile (CID 24983273) is 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile.
What is the SMILES notation for 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile?
The canonical SMILES for 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile is COc1ccc2c(c1C)CCc1ccc(-c3cccc(C#N)c3)cc1C21N=C(N)N(C)C1=O.
What is the InChIKey of 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile?
The InChIKey is CLSRJAOVGWRDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-16-21-10-9-18-7-8-20(19-6-4-5-17(13-19)15-28)14-23(18)27(22(21)11-12-24(16)33-3)25(32)31(2)26(29)30-27/h4-8,11-14H,9-10H2,1-3H3,(H2,29,30).
What are the key properties of 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile?
3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile has a molecular weight of 436.52 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile is sourced from PubChem (CID 24983273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).