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

C29H23N5 — CID 51708340

IUPAC(8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc3ccccc23)[C@@H]2CN(Cc3ccccc3)CC=C12
InChIInChI=1S/C29H23N5/c30-15-25-23-13-14-34(16-20-7-2-1-3-8-20)17-26(23)27(29(18-31,19-32)28(25)33)24-12-6-10-21-9-4-5-11-22(21)24/h1-13,26-27H,14,16-17,33H2/t26-,27+/m1/s1
InChIKeyPPXULTQNGHRABN-SXOMAYOGSA-N
MW441.54 g/mol
LogP4.77
Rot. Bonds3

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

(8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51708340) has the molecular formula C29H23N5 and a molecular weight of 441.54 g/mol. Its IUPAC name is (8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51708340
Molecular FormulaC29H23N5
Molecular Weight441.54 g/mol
Exact Mass441.20
IUPAC Name(8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc3ccccc23)[C@@H]2CN(Cc3ccccc3)CC=C12
InChIInChI=1S/C29H23N5/c30-15-25-23-13-14-34(16-20-7-2-1-3-8-20)17-26(23)27(29(18-31,19-32)28(25)33)24-12-6-10-21-9-4-5-11-22(21)24/h1-13,26-27H,14,16-17,33H2/t26-,27+/m1/s1
InChIKeyPPXULTQNGHRABN-SXOMAYOGSA-N
XLogP4.77
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.77
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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Related Compounds

(8R,8aR)-6-amino-2-benzyl-8-(2-methoxynaphthalen-1-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352046
(8R,8aS)-6-amino-2-benzyl-8-(3-chlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93003054
(8R,8aS)-6-amino-2-benzyl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6581631
(8R,8aS)-6-amino-2-benzyl-8-(4-propan-2-ylphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93050824
(8S,8aS)-6-amino-2-benzyl-8-(3-methylthiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215591
(8R,8aR)-6-amino-2-benzyl-8-(4-bromothiophen-2-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6547714
(4S,4aR)-2-amino-4-naphthalen-1-yl-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
CID 998007
(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51651014
methyl 4-[(8S,8aR)-6-amino-2-benzyl-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinolin-8-yl]benzoate
CID 11838473
6-amino-8-(4-chlorophenyl)-2-(2-phenylethyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3816366
(8R,8aS)-6-amino-8-(2-fluorophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1039767
(8R,8aR)-6-amino-8-(2-iodophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6558666

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51708340) is (8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc3ccccc23)[C@@H]2CN(Cc3ccccc3)CC=C12.
What is the InChIKey of (8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is PPXULTQNGHRABN-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H23N5/c30-15-25-23-13-14-34(16-20-7-2-1-3-8-20)17-26(23)27(29(18-31,19-32)28(25)33)24-12-6-10-21-9-4-5-11-22(21)24/h1-13,26-27H,14,16-17,33H2/t26-,27+/m1/s1.
What are the key properties of (8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aS)-6-amino-2-benzyl-8-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 441.54 g/mol, XLogP of 4.77, 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-naphthalen-1-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51708340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).