(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C26H31N5O2 — CID 6348413

IUPAC(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCOc1ccc([C@@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
InChIInChI=1S/C26H31N5O2/c1-5-11-33-22-8-7-18(12-23(22)32-6-2)24-21-14-31(17(3)4)10-9-19(21)20(13-27)25(30)26(24,15-28)16-29/h7-9,12,17,21,24H,5-6,10-11,14,30H2,1-4H3/t21-,24+/m0/s1
InChIKeyFCMWICPKZIIPRO-XUZZJYLKSA-N
MW445.57 g/mol
LogP4.01
Rot. Bonds7

About (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6348413) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6348413
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCCOc1ccc([C@@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC
InChIInChI=1S/C26H31N5O2/c1-5-11-33-22-8-7-18(12-23(22)32-6-2)24-21-14-31(17(3)4)10-9-19(21)20(13-27)25(30)26(24,15-28)16-29/h7-9,12,17,21,24H,5-6,10-11,14,30H2,1-4H3/t21-,24+/m0/s1
InChIKeyFCMWICPKZIIPRO-XUZZJYLKSA-N
XLogP4.01
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4301590
ethyl (8R,8aR)-6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 6562821
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-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6356712
(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352048
(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93048902
6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4570920
(8R,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51651014
(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
(8R,8aR)-6-amino-8-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 1004558
ethyl 6-amino-5,7,7-tricyano-8-(3-methoxy-4-pentoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 3786193
(8aR)-6-amino-8-(4-fluorophenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 23007351

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6348413) is (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCCOc1ccc([C@@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OCC.
What is the InChIKey of (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is FCMWICPKZIIPRO-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-5-11-33-22-8-7-18(12-23(22)32-6-2)24-21-14-31(17(3)4)10-9-19(21)20(13-27)25(30)26(24,15-28)16-29/h7-9,12,17,21,24H,5-6,10-11,14,30H2,1-4H3/t21-,24+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 445.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6348413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).