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

C21H21N5 — CID 657591

IUPAC6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIInChI=1S/C21H21N5/c1-14(2)26-9-8-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)15-6-4-3-5-7-15/h3-8,14,18-19H,9,11,25H2,1-2H3
InChIKeyFPTLOLQFVKCXGF-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.82
Rot. Bonds2

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

6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 657591) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID657591
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3ccccc3)C2C1
InChIInChI=1S/C21H21N5/c1-14(2)26-9-8-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)15-6-4-3-5-7-15/h3-8,14,18-19H,9,11,25H2,1-2H3
InChIKeyFPTLOLQFVKCXGF-UHFFFAOYSA-N
XLogP2.82
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 657591) is 6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-phenyl-2-propan-2-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(c3ccccc3)C2C1.
What is the InChIKey of 6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is FPTLOLQFVKCXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-14(2)26-9-8-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)15-6-4-3-5-7-15/h3-8,14,18-19H,9,11,25H2,1-2H3.
What are the key properties of 6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 343.43 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-phenyl-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 657591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).