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

C19H19N5O — CID 51664788

IUPAC(8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccoc3)[C@@H]2C1
InChIInChI=1S/C19H19N5O/c1-12(2)24-5-3-14-15(7-20)18(23)19(10-21,11-22)17(16(14)8-24)13-4-6-25-9-13/h3-4,6,9,12,16-17H,5,8,23H2,1-2H3/t16-,17+/m1/s1
InChIKeyLPYIGKHKQBNYRP-SJORKVTESA-N
MW333.40 g/mol
LogP2.41
Rot. Bonds2

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

(8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 51664788) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is (8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID51664788
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name(8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCC(C)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccoc3)[C@@H]2C1
InChIInChI=1S/C19H19N5O/c1-12(2)24-5-3-14-15(7-20)18(23)19(10-21,11-22)17(16(14)8-24)13-4-6-25-9-13/h3-4,6,9,12,16-17H,5,8,23H2,1-2H3/t16-,17+/m1/s1
InChIKeyLPYIGKHKQBNYRP-SJORKVTESA-N
XLogP2.41
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.41
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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Related Compounds

(8S,8aS)-6-amino-2-ethyl-8-(furan-3-yl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51667335
(8aR)-6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 23007351
(8R,8aS)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6566166
6-amino-2-propan-2-yl-8-pyridin-3-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 3125807
6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 126476312
(8S,8aR)-6-amino-2-propan-2-yl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 56951908
(8S,8aR)-6-amino-8-(2-chlorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1040410
(8R,8aR)-6-amino-8-(3-methoxy-4-propan-2-yloxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215505
6-amino-8-(3,4-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
CID 44657936
(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1215423
(8R,8aS)-6-amino-8-(4-methoxynaphthalen-1-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 28558986
(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6348413

Frequently Asked Questions

What is the IUPAC name of (8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 51664788) is (8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CC(C)N1CC=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-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is LPYIGKHKQBNYRP-SJORKVTESA-N. The full InChI is InChI=1S/C19H19N5O/c1-12(2)24-5-3-14-15(7-20)18(23)19(10-21,11-22)17(16(14)8-24)13-4-6-25-9-13/h3-4,6,9,12,16-17H,5,8,23H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of (8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aS)-6-amino-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 333.40 g/mol, XLogP of 2.41, 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-8-(furan-3-yl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 51664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).