4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile

C19H18N6O — CID 178110788

IUPAC4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cnc4c(cnn4C)c32)c1C
InChIInChI=1S/C19H18N6O/c1-10-5-6-15(26-4)11(2)16(10)25-17-13(12(7-20)18(25)21)8-22-19-14(17)9-23-24(19)3/h5-6,8-9H,21H2,1-4H3
InChIKeyBRHPGAUIGPSOID-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.99
Rot. Bonds2

About 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile

4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile (PubChem CID 178110788) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile
PubChem CID178110788
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cnc4c(cnn4C)c32)c1C
InChIInChI=1S/C19H18N6O/c1-10-5-6-15(26-4)11(2)16(10)25-17-13(12(7-20)18(25)21)8-22-19-14(17)9-23-24(19)3/h5-6,8-9H,21H2,1-4H3
InChIKeyBRHPGAUIGPSOID-UHFFFAOYSA-N
XLogP2.99
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile?
The IUPAC name of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile (CID 178110788) is 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile.
What is the SMILES notation for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile?
The canonical SMILES for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3cnc4c(cnn4C)c32)c1C.
What is the InChIKey of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile?
The InChIKey is BRHPGAUIGPSOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-10-5-6-15(26-4)11(2)16(10)25-17-13(12(7-20)18(25)21)8-22-19-14(17)9-23-24(19)3/h5-6,8-9H,21H2,1-4H3.
What are the key properties of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile?
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile is sourced from PubChem (CID 178110788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).