(8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

C22H23N5O2 — CID 657691

IUPAC(8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1
InChIInChI=1S/C22H23N5O2/c1-4-27-9-8-14-16(10-23)21(26)22(12-24,13-25)19(17(14)11-27)15-6-5-7-18(28-2)20(15)29-3/h5-8,17,19H,4,9,11,26H2,1-3H3/t17-,19+/m0/s1
InChIKeyCAGKUPBBGYWKDZ-PKOBYXMFSA-N
MW389.46 g/mol
LogP2.45
Rot. Bonds4

About (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile

(8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (PubChem CID 657691) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
PubChem CID657691
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile
SMILESCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1
InChIInChI=1S/C22H23N5O2/c1-4-27-9-8-14-16(10-23)21(26)22(12-24,13-25)19(17(14)11-27)15-6-5-7-18(28-2)20(15)29-3/h5-8,17,19H,4,9,11,26H2,1-3H3/t17-,19+/m0/s1
InChIKeyCAGKUPBBGYWKDZ-PKOBYXMFSA-N
XLogP2.45
TPSA119.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.45
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 (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The IUPAC name of (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (CID 657691) is (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile.
What is the SMILES notation for (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The canonical SMILES for (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(OC)c3OC)[C@H]2C1.
What is the InChIKey of (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
The InChIKey is CAGKUPBBGYWKDZ-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-4-27-9-8-14-16(10-23)21(26)22(12-24,13-25)19(17(14)11-27)15-6-5-7-18(28-2)20(15)29-3/h5-8,17,19H,4,9,11,26H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile?
(8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile has a molecular weight of 389.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aR)-6-amino-8-(2,3-dimethoxyphenyl)-2-ethyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile is sourced from PubChem (CID 657691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).