(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

C26H35N5O3 — CID 90486046

IUPAC(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
SMILESCCO.CCO.CCOc1ccc([C@H]2[C@@H]3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H23N5O.2C2H6O/c1-3-27-10-9-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)15-5-7-16(8-6-15)28-4-2;2*1-2-3/h5-9,19-20H,3-4,10,12,26H2,1-2H3;2*3H,2H2,1H3/t19-,20+;;/m1../s1
InChIKeyUQWHHFRQERZXMV-AAYDIPMQSA-N
MW465.60 g/mol
LogP2.83
Rot. Bonds4

About (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol

(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (PubChem CID 90486046) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.

Molecular Properties

Compound Name(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
PubChem CID90486046
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol
SMILESCCO.CCO.CCOc1ccc([C@H]2[C@@H]3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C22H23N5O.2C2H6O/c1-3-27-10-9-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)15-5-7-16(8-6-15)28-4-2;2*1-2-3/h5-9,19-20H,3-4,10,12,26H2,1-2H3;2*3H,2H2,1H3/t19-,20+;;/m1../s1
InChIKeyUQWHHFRQERZXMV-AAYDIPMQSA-N
XLogP2.83
TPSA150.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-Amino-8-[3-methoxy-4-(methylethoxy)phenyl]-2-methyl-1,2,3,7,8,8a-hexahydrois oquinoline-5,7,7-tricarbonitrile
CID 650713
2-Amino-6-ethyl-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methyl]-4,5-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 3293213
4-Cyano-4-(4-isopropoxy-phenyl)-1,1-dimethyl-piperidinium
CID 12004686
ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-propoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CID 660103
Ethyl 6-amino-8-(4-butoxy-3-methoxyphenyl)-5,7,7-tricyano-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 660532
4-Cyano-4-(4-isobutoxy-phenyl)-1,1-dimethyl-piperidinium
CID 11958734
2-amino-4-(4-butoxyphenyl)-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
CID 571937
4-[3-[4-(1-Hydroxy-2-methyl-1-phenylpropyl)piperidin-1-yl]propoxy]benzonitrile
CID 49791892
4-[3-[4-(1-Hydroxy-1-phenylpentyl)piperidin-1-yl]propoxy]benzonitrile
CID 46926614
6-Amino-8-(2,5-dimethoxyphenyl)-2-(methylethyl)-1,2,3,7,8,8a-hexahydroisoquino line-5,7,7-tricarbonitrile
CID 645808
6-Amino-8-(2,5-dimethoxyphenyl)-2-propyl-1,2,3,7,8,8a-hexahydroisoquinoline-5, 7,7-tricarbonitrile
CID 651025
ethyl 6-amino-5,7,7-tricyano-8-(2-ethoxyphenyl)-3,7,8,8a-tetrahydro-2(1H)-isoquinolinecarboxylate
CID 660115

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The IUPAC name of (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol (CID 90486046) is (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol.
What is the SMILES notation for (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The canonical SMILES for (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is CCO.CCO.CCOc1ccc([C@H]2[C@@H]3CN(CC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
The InChIKey is UQWHHFRQERZXMV-AAYDIPMQSA-N. The full InChI is InChI=1S/C22H23N5O.2C2H6O/c1-3-27-10-9-17-18(11-23)21(26)22(13-24,14-25)20(19(17)12-27)15-5-7-16(8-6-15)28-4-2;2*1-2-3/h5-9,19-20H,3-4,10,12,26H2,1-2H3;2*3H,2H2,1H3/t19-,20+;;/m1../s1.
What are the key properties of (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol?
(8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol has a molecular weight of 465.60 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-6-amino-8-(4-ethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile;ethanol is sourced from PubChem (CID 90486046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).