(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C23H26N5O2+ — CID 11895382

IUPAC(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@@H]2[C@@H](c2cc(OC)cc(OC)c2)C1(C#N)C#N
InChIInChI=1S/C23H25N5O2/c1-4-6-28-7-5-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)15-8-16(29-2)10-17(9-15)30-3/h5,8-10,19-21,27H,4,6-7,12H2,1-3H3/p+1/b27-22+/t19?,20-,21+/m0/s1
InChIKeyKBKYFPGZIJSLGG-QVYNIDITSA-O
MW404.49 g/mol
LogP1.85
Rot. Bonds5

About (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 11895382) has the molecular formula C23H26N5O2+ and a molecular weight of 404.49 g/mol. Its IUPAC name is (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID11895382
Molecular FormulaC23H26N5O2+
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@@H]2[C@@H](c2cc(OC)cc(OC)c2)C1(C#N)C#N
InChIInChI=1S/C23H25N5O2/c1-4-6-28-7-5-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)15-8-16(29-2)10-17(9-15)30-3/h5,8-10,19-21,27H,4,6-7,12H2,1-3H3/p+1/b27-22+/t19?,20-,21+/m0/s1
InChIKeyKBKYFPGZIJSLGG-QVYNIDITSA-O
XLogP1.85
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236541
(8S,8aR)-8-(2-fluoro-5-methoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7182511
(8R,8aR)-8-(3,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236554
2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide
CID 11895399
(8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11878414
(8S,8aR)-6-imino-2-propyl-8-[3-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11895360
(8R,8aR)-8-(2,4-difluorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11860994
(8S,8aR)-8-(2,6-dichlorophenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236545
(8R,8aS)-6-imino-2-propyl-8-thiophen-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7336589
(8S,8aR)-6-imino-2-propyl-8-[2-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898450
(8R,8aR)-8-(3,4-difluorophenyl)-2-ethyl-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236558

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (CID 11895382) is (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@@H]2[C@@H](c2cc(OC)cc(OC)c2)C1(C#N)C#N.
What is the InChIKey of (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is KBKYFPGZIJSLGG-QVYNIDITSA-O. The full InChI is InChI=1S/C23H25N5O2/c1-4-6-28-7-5-18-19(11-24)22(27)23(13-25,14-26)21(20(18)12-28)15-8-16(29-2)10-17(9-15)30-3/h5,8-10,19-21,27H,4,6-7,12H2,1-3H3/p+1/b27-22+/t19?,20-,21+/m0/s1.
What are the key properties of (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 404.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-8-(3,5-dimethoxyphenyl)-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 11895382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).