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

C20H20N6 — CID 3125807

IUPAC6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccnc3)C2C1
InChIInChI=1S/C20H20N6/c1-13(2)26-7-5-15-16(8-21)19(24)20(11-22,12-23)18(17(15)10-26)14-4-3-6-25-9-14/h3-6,9,13,17-18H,7,10,24H2,1-2H3
InChIKeySTKLZHWEOUVTRO-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.22
Rot. Bonds2

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

6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 3125807) has the molecular formula C20H20N6 and a molecular weight of 344.42 g/mol. Its IUPAC name is 6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID3125807
Molecular FormulaC20H20N6
Molecular Weight344.42 g/mol
Exact Mass344.17
IUPAC Name6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccnc3)C2C1
InChIInChI=1S/C20H20N6/c1-13(2)26-7-5-15-16(8-21)19(24)20(11-22,12-23)18(17(15)10-26)14-4-3-6-25-9-14/h3-6,9,13,17-18H,7,10,24H2,1-2H3
InChIKeySTKLZHWEOUVTRO-UHFFFAOYSA-N
XLogP2.22
TPSA113.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.22
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-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 3125807) is 6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccnc3)C2C1.
What is the InChIKey of 6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is STKLZHWEOUVTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6/c1-13(2)26-7-5-15-16(8-21)19(24)20(11-22,12-23)18(17(15)10-26)14-4-3-6-25-9-14/h3-6,9,13,17-18H,7,10,24H2,1-2H3.
What are the key properties of 6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 344.42 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 3125807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).