6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C19H17N5 — CID 644413

IUPAC6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIInChI=1S/C19H17N5/c1-24-8-7-14-15(9-20)18(23)19(11-21,12-22)17(16(14)10-24)13-5-3-2-4-6-13/h2-8,16-18H,10,23H2,1H3
InChIKeyPFPORCXOCGBIOO-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.04
Rot. Bonds1

About 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 644413) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID644413
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC Name6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIInChI=1S/C19H17N5/c1-24-8-7-14-15(9-20)18(23)19(11-21,12-22)17(16(14)10-24)13-5-3-2-4-6-13/h2-8,16-18H,10,23H2,1H3
InChIKeyPFPORCXOCGBIOO-UHFFFAOYSA-N
XLogP2.04
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 644413) is 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1C=CC2=C(C#N)C(N)C(C#N)(C#N)C(c3ccccc3)C2C1.
What is the InChIKey of 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is PFPORCXOCGBIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-24-8-7-14-15(9-20)18(23)19(11-21,12-22)17(16(14)10-24)13-5-3-2-4-6-13/h2-8,16-18H,10,23H2,1H3.
What are the key properties of 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 315.38 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-8-phenyl-1,6,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 644413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).