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

C24H27N5O2 — CID 6356712

IUPAC(8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCOc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIInChI=1S/C24H27N5O2/c1-5-30-21-10-16(6-7-20(21)31-15(2)3)22-19-12-29(4)9-8-17(19)18(11-25)23(28)24(22,13-26)14-27/h6-8,10,15,19,22H,5,9,12,28H2,1-4H3/t19-,22+/m0/s1
InChIKeyAIZDIQKRZWHYTD-SIKLNZKXSA-N
MW417.51 g/mol
LogP3.23
Rot. Bonds5

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

(8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 6356712) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID6356712
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCOc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C
InChIInChI=1S/C24H27N5O2/c1-5-30-21-10-16(6-7-20(21)31-15(2)3)22-19-12-29(4)9-8-17(19)18(11-25)23(28)24(22,13-26)14-27/h6-8,10,15,19,22H,5,9,12,28H2,1-4H3/t19-,22+/m0/s1
InChIKeyAIZDIQKRZWHYTD-SIKLNZKXSA-N
XLogP3.23
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.23
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-ethoxy-4-propan-2-yloxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4570920
tert-butyl 6-amino-5,7,7-tricyano-8-(3-ethoxy-4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 5234841
(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
(8S,8aR)-6-amino-8-(3-ethoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6348413
(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,8aS)-6-amino-2-benzyl-8-(3,4-diethoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 51651014
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
6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 4301590
(8R,8aS)-6-amino-8-(3-methoxy-4-propoxyphenyl)-2-propyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 93048902
ethyl (8R)-6-amino-5,7,7-tricyano-8-(4-propan-2-yloxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-2-carboxylate
CID 23967264
(8S,8aR)-6-amino-2-ethyl-8-(3-methoxy-4-propoxyphenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 6352048

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 6356712) is (8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCOc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC(C)C.
What is the InChIKey of (8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is AIZDIQKRZWHYTD-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-5-30-21-10-16(6-7-20(21)31-15(2)3)22-19-12-29(4)9-8-17(19)18(11-25)23(28)24(22,13-26)14-27/h6-8,10,15,19,22H,5,9,12,28H2,1-4H3/t19-,22+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(3-ethoxy-4-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 417.51 g/mol, XLogP of 3.23, 5 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-propan-2-yloxyphenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 6356712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).