(8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C21H19N5O3 — CID 658239

IUPAC(8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2
InChIInChI=1S/C21H19N5O3/c1-26-4-3-13-14(7-22)20(25)21(9-23,10-24)18(15(13)8-26)12-5-16(27-2)19-17(6-12)28-11-29-19/h3,5-6,15,18H,4,8,11,25H2,1-2H3/t15-,18+/m0/s1
InChIKeyMERFWIICGLAQAY-MAUKXSAKSA-N
MW389.42 g/mol
LogP1.78
Rot. Bonds2

About (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 658239) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID658239
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCOc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2
InChIInChI=1S/C21H19N5O3/c1-26-4-3-13-14(7-22)20(25)21(9-23,10-24)18(15(13)8-26)12-5-16(27-2)19-17(6-12)28-11-29-19/h3,5-6,15,18H,4,8,11,25H2,1-2H3/t15-,18+/m0/s1
InChIKeyMERFWIICGLAQAY-MAUKXSAKSA-N
XLogP1.78
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 658239) is (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2.
What is the InChIKey of (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is MERFWIICGLAQAY-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-26-4-3-13-14(7-22)20(25)21(9-23,10-24)18(15(13)8-26)12-5-16(27-2)19-17(6-12)28-11-29-19/h3,5-6,15,18H,4,8,11,25H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 389.42 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-8-(7-methoxy-1,3-benzodioxol-5-yl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 658239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).