(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C25H20ClN5 — CID 93003054

IUPAC(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]2CN(Cc3ccccc3)CC=C12
InChIInChI=1S/C25H20ClN5/c26-19-8-4-7-18(11-19)23-22-14-31(13-17-5-2-1-3-6-17)10-9-20(22)21(12-27)24(30)25(23,15-28)16-29/h1-9,11,22-23H,10,13-14,30H2/t22-,23+/m1/s1
InChIKeyQJMXRAPDUXYPCS-PKTZIBPZSA-N
MW425.92 g/mol
LogP4.27
Rot. Bonds3

About (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 93003054) has the molecular formula C25H20ClN5 and a molecular weight of 425.92 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID93003054
Molecular FormulaC25H20ClN5
Molecular Weight425.92 g/mol
Exact Mass425.14
IUPAC Name(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]2CN(Cc3ccccc3)CC=C12
InChIInChI=1S/C25H20ClN5/c26-19-8-4-7-18(11-19)23-22-14-31(13-17-5-2-1-3-6-17)10-9-20(22)21(12-27)24(30)25(23,15-28)16-29/h1-9,11,22-23H,10,13-14,30H2/t22-,23+/m1/s1
InChIKeyQJMXRAPDUXYPCS-PKTZIBPZSA-N
XLogP4.27
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.27
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 (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 93003054) is (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(Cl)c2)[C@@H]2CN(Cc3ccccc3)CC=C12.
What is the InChIKey of (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is QJMXRAPDUXYPCS-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H20ClN5/c26-19-8-4-7-18(11-19)23-22-14-31(13-17-5-2-1-3-6-17)10-9-20(22)21(12-27)24(30)25(23,15-28)16-29/h1-9,11,22-23H,10,13-14,30H2/t22-,23+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 425.92 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 93003054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).