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

C23H25N5O2 — CID 1215423

IUPAC(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1ccc(OC)c([C@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C23H25N5O2/c1-14(2)28-8-7-16-18(10-24)22(27)23(12-25,13-26)21(19(16)11-28)17-9-15(29-3)5-6-20(17)30-4/h5-7,9,14,19,21H,8,11,27H2,1-4H3/t19-,21-/m0/s1
InChIKeyIDEYSEQIMFVWJK-FPOVZHCZSA-N
MW403.49 g/mol
LogP2.84
Rot. Bonds4

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

(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 1215423) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID1215423
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1ccc(OC)c([C@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1
InChIInChI=1S/C23H25N5O2/c1-14(2)28-8-7-16-18(10-24)22(27)23(12-25,13-26)21(19(16)11-28)17-9-15(29-3)5-6-20(17)30-4/h5-7,9,14,19,21H,8,11,27H2,1-4H3/t19-,21-/m0/s1
InChIKeyIDEYSEQIMFVWJK-FPOVZHCZSA-N
XLogP2.84
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 1215423) is (8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is COc1ccc(OC)c([C@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1.
What is the InChIKey of (8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is IDEYSEQIMFVWJK-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-14(2)28-8-7-16-18(10-24)22(27)23(12-25,13-26)21(19(16)11-28)17-9-15(29-3)5-6-20(17)30-4/h5-7,9,14,19,21H,8,11,27H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 403.49 g/mol, XLogP of 2.84, 4 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-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 1215423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).