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

C17H21N5 — CID 51667336

IUPAC(8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](CC)[C@H]2C1
InChIInChI=1S/C17H21N5/c1-3-6-22-7-5-12-13(8-18)16(21)17(10-19,11-20)15(4-2)14(12)9-22/h5,14-15H,3-4,6-7,9,21H2,1-2H3/t14-,15-/m0/s1
InChIKeyVAQRVCBBEULQPJ-GJZGRUSLSA-N
MW295.39 g/mol
LogP2.06
Rot. Bonds3

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

(8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51667336) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51667336
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name(8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](CC)[C@H]2C1
InChIInChI=1S/C17H21N5/c1-3-6-22-7-5-12-13(8-18)16(21)17(10-19,11-20)15(4-2)14(12)9-22/h5,14-15H,3-4,6-7,9,21H2,1-2H3/t14-,15-/m0/s1
InChIKeyVAQRVCBBEULQPJ-GJZGRUSLSA-N
XLogP2.06
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.06
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 (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51667336) is (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](CC)[C@H]2C1.
What is the InChIKey of (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is VAQRVCBBEULQPJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21N5/c1-3-6-22-7-5-12-13(8-18)16(21)17(10-19,11-20)15(4-2)14(12)9-22/h5,14-15H,3-4,6-7,9,21H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 295.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-8-ethyl-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51667336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).