4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile

C19H17N5O — CID 172622058

IUPAC4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3ccc4ccnn4c32)c1C
InChIInChI=1S/C19H17N5O/c1-11-4-7-16(25-3)12(2)17(11)23-18(21)15(10-20)14-6-5-13-8-9-22-24(13)19(14)23/h4-9H,21H2,1-3H3
InChIKeyNPTDZQNVCDAANJ-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.36
Rot. Bonds2

About 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile

4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile (PubChem CID 172622058) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile
PubChem CID172622058
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3ccc4ccnn4c32)c1C
InChIInChI=1S/C19H17N5O/c1-11-4-7-16(25-3)12(2)17(11)23-18(21)15(10-20)14-6-5-13-8-9-22-24(13)19(14)23/h4-9H,21H2,1-3H3
InChIKeyNPTDZQNVCDAANJ-UHFFFAOYSA-N
XLogP3.36
TPSA81.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile?
The IUPAC name of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile (CID 172622058) is 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile.
What is the SMILES notation for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile?
The canonical SMILES for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3ccc4ccnn4c32)c1C.
What is the InChIKey of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile?
The InChIKey is NPTDZQNVCDAANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c1-11-4-7-16(25-3)12(2)17(11)23-18(21)15(10-20)14-6-5-13-8-9-22-24(13)19(14)23/h4-9H,21H2,1-3H3.
What are the key properties of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile?
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile is sourced from PubChem (CID 172622058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).