6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C18H16N6 — CID 657666

IUPAC6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1
InChIInChI=1S/C18H16N6/c1-24-7-4-13-14(8-19)17(22)18(10-20,11-21)16(15(13)9-24)12-2-5-23-6-3-12/h2-6,15-16H,7,9,22H2,1H3
InChIKeyPZGOPBIQVXKEIF-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.44
Rot. Bonds1

About 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 657666) has the molecular formula C18H16N6 and a molecular weight of 316.37 g/mol. Its IUPAC name is 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID657666
Molecular FormulaC18H16N6
Molecular Weight316.37 g/mol
Exact Mass316.14
IUPAC Name6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1
InChIInChI=1S/C18H16N6/c1-24-7-4-13-14(8-19)17(22)18(10-20,11-21)16(15(13)9-24)12-2-5-23-6-3-12/h2-6,15-16H,7,9,22H2,1H3
InChIKeyPZGOPBIQVXKEIF-UHFFFAOYSA-N
XLogP1.44
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 657666) is 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccncc3)C2C1.
What is the InChIKey of 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is PZGOPBIQVXKEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6/c1-24-7-4-13-14(8-19)17(22)18(10-20,11-21)16(15(13)9-24)12-2-5-23-6-3-12/h2-6,15-16H,7,9,22H2,1H3.
What are the key properties of 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 316.37 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 657666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).