(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C18H17N5O — CID 51667335

IUPAC(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccoc3)[C@@H]2C1
InChIInChI=1S/C18H17N5O/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3/t15-,16+/m1/s1
InChIKeyWCVMRVWKGVDBJB-CVEARBPZSA-N
MW319.37 g/mol
LogP2.02
Rot. Bonds2

About (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51667335) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51667335
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccoc3)[C@@H]2C1
InChIInChI=1S/C18H17N5O/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3/t15-,16+/m1/s1
InChIKeyWCVMRVWKGVDBJB-CVEARBPZSA-N
XLogP2.02
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51667335) is (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccoc3)[C@@H]2C1.
What is the InChIKey of (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is WCVMRVWKGVDBJB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H17N5O/c1-2-23-5-3-13-14(7-19)17(22)18(10-20,11-21)16(15(13)8-23)12-4-6-24-9-12/h3-4,6,9,15-16H,2,5,8,22H2,1H3/t15-,16+/m1/s1.
What are the key properties of (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 319.37 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51667335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).