(5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C24H28N5O2+ — CID 11891703

IUPAC(5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=CC[NH+](CC)C[C@@H]2[C@H](c2ccc(OCCC)c(OC)c2)C1(C#N)C#N
InChIInChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-3)22-19-13-29(5-2)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,18-19,22,28H,4-5,9-10,13H2,1-3H3/p+1/b28-23+/t18-,19+,22+/m1/s1
InChIKeyXNLVFSAINFOVEG-SQTAMORJSA-O
MW418.52 g/mol
LogP2.24
Rot. Bonds6

About (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 11891703) has the molecular formula C24H28N5O2+ and a molecular weight of 418.52 g/mol. Its IUPAC name is (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID11891703
Molecular FormulaC24H28N5O2+
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name(5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=CC[NH+](CC)C[C@@H]2[C@H](c2ccc(OCCC)c(OC)c2)C1(C#N)C#N
InChIInChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-3)22-19-13-29(5-2)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,18-19,22,28H,4-5,9-10,13H2,1-3H3/p+1/b28-23+/t18-,19+,22+/m1/s1
InChIKeyXNLVFSAINFOVEG-SQTAMORJSA-O
XLogP2.24
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.24
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 (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile with MolForge

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Related Compounds

(5R,8S,8aR)-6-imino-8-(3-methoxy-4-propoxyphenyl)-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236265
(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
(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
(8R,8aS)-8-(3,4-dimethoxyphenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7219530
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537
(8S,8aR)-2-ethyl-6-imino-8-[4-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898446
(8S,8aS)-2-ethyl-6-imino-8-[4-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7336521
2-[4-[(8R,8aR)-5,7,7-tricyano-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]-2-methoxyphenoxy]acetamide
CID 7182729
(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
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(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
(8R,8aR)-2-ethyl-6-imino-8-pyridin-3-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7307732

Frequently Asked Questions

What is the IUPAC name of (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (CID 11891703) is (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\[C@H](C#N)C2=CC[NH+](CC)C[C@@H]2[C@H](c2ccc(OCCC)c(OC)c2)C1(C#N)C#N.
What is the InChIKey of (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is XNLVFSAINFOVEG-SQTAMORJSA-O. The full InChI is InChI=1S/C24H27N5O2/c1-4-10-31-20-7-6-16(11-21(20)30-3)22-19-13-29(5-2)9-8-17(19)18(12-25)23(28)24(22,14-26)15-27/h6-8,11,18-19,22,28H,4-5,9-10,13H2,1-3H3/p+1/b28-23+/t18-,19+,22+/m1/s1.
What are the key properties of (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 418.52 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R,8aR)-2-ethyl-6-imino-8-(3-methoxy-4-propoxyphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 11891703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).