6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

C21H20BrN5 — CID 4188971

IUPAC6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCCN1CC=C2C(C1)C(c1cccc(Br)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C21H20BrN5/c1-2-7-27-8-6-18-17(11-27)19(14-4-3-5-15(22)9-14)16(10-23)20(26)21(18,12-24)13-25/h3-6,9,17,19H,2,7-8,11,26H2,1H3
InChIKeyARRIRAODOMDOOX-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.58
Rot. Bonds3

About 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile

6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (PubChem CID 4188971) has the molecular formula C21H20BrN5 and a molecular weight of 422.33 g/mol. Its IUPAC name is 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
PubChem CID4188971
Molecular FormulaC21H20BrN5
Molecular Weight422.33 g/mol
Exact Mass421.09
IUPAC Name6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile
SMILESCCCN1CC=C2C(C1)C(c1cccc(Br)c1)C(C#N)=C(N)C2(C#N)C#N
InChIInChI=1S/C21H20BrN5/c1-2-7-27-8-6-18-17(11-27)19(14-4-3-5-15(22)9-14)16(10-23)20(26)21(18,12-24)13-25/h3-6,9,17,19H,2,7-8,11,26H2,1H3
InChIKeyARRIRAODOMDOOX-UHFFFAOYSA-N
XLogP3.58
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile (CID 4188971) is 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is CCCN1CC=C2C(C1)C(c1cccc(Br)c1)C(C#N)=C(N)C2(C#N)C#N.
What is the InChIKey of 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
The InChIKey is ARRIRAODOMDOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5/c1-2-7-27-8-6-18-17(11-27)19(14-4-3-5-15(22)9-14)16(10-23)20(26)21(18,12-24)13-25/h3-6,9,17,19H,2,7-8,11,26H2,1H3.
What are the key properties of 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile?
6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile has a molecular weight of 422.33 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-bromophenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,5,7-tricarbonitrile is sourced from PubChem (CID 4188971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).