6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H21N5O2 — CID 648447

IUPAC6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC
InChIInChI=1S/C21H21N5O2/c1-26-8-7-13-15(9-22)20(25)21(11-23,12-24)18(16(13)10-26)14-5-4-6-17(27-2)19(14)28-3/h4-7,16,18H,8,10,25H2,1-3H3
InChIKeyUBLKAZBJUCENGO-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.06
Rot. Bonds3

About 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 648447) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID648447
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC
InChIInChI=1S/C21H21N5O2/c1-26-8-7-13-15(9-22)20(25)21(11-23,12-24)18(16(13)10-26)14-5-4-6-17(27-2)19(14)28-3/h4-7,16,18H,8,10,25H2,1-3H3
InChIKeyUBLKAZBJUCENGO-UHFFFAOYSA-N
XLogP2.06
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 648447) is 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC.
What is the InChIKey of 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is UBLKAZBJUCENGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-26-8-7-13-15(9-22)20(25)21(11-23,12-24)18(16(13)10-26)14-5-4-6-17(27-2)19(14)28-3/h4-7,16,18H,8,10,25H2,1-3H3.
What are the key properties of 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(2,3-dimethoxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 648447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).