(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C23H20N5O+ — CID 7182837

IUPAC(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](Cc3ccccc3)C[C@@H]2[C@H](c2ccoc2)C1(C#N)C#N
InChIInChI=1S/C23H19N5O/c24-10-19-18-6-8-28(11-16-4-2-1-3-5-16)12-20(18)21(17-7-9-29-13-17)23(14-25,15-26)22(19)27/h1-7,9,13,19-21,27H,8,11-12H2/p+1/b27-22+/t19?,20-,21-/m0/s1
InChIKeyDVRHKQWCEIIFJC-LQENFBGOSA-O
MW382.45 g/mol
LogP2.21
Rot. Bonds3

About (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 7182837) has the molecular formula C23H20N5O+ and a molecular weight of 382.45 g/mol. Its IUPAC name is (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID7182837
Molecular FormulaC23H20N5O+
Molecular Weight382.45 g/mol
Exact Mass382.17
IUPAC Name(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CC[NH+](Cc3ccccc3)C[C@@H]2[C@H](c2ccoc2)C1(C#N)C#N
InChIInChI=1S/C23H19N5O/c24-10-19-18-6-8-28(11-16-4-2-1-3-5-16)12-20(18)21(17-7-9-29-13-17)23(14-25,15-26)22(19)27/h1-7,9,13,19-21,27H,8,11-12H2/p+1/b27-22+/t19?,20-,21-/m0/s1
InChIKeyDVRHKQWCEIIFJC-LQENFBGOSA-O
XLogP2.21
TPSA112.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7182838
(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)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11878414
(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
(8R,8aS)-2-ethyl-8-(3-fluorophenyl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236537
(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
(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)-2-ethyl-6-imino-8-(4-propan-2-ylphenyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7236564
(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)-2-ethyl-6-imino-8-[4-(trifluoromethyl)phenyl]-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898446
(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
(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

Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (CID 7182837) is (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[NH+](Cc3ccccc3)C[C@@H]2[C@H](c2ccoc2)C1(C#N)C#N.
What is the InChIKey of (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is DVRHKQWCEIIFJC-LQENFBGOSA-O. The full InChI is InChI=1S/C23H19N5O/c24-10-19-18-6-8-28(11-16-4-2-1-3-5-16)12-20(18)21(17-7-9-29-13-17)23(14-25,15-26)22(19)27/h1-7,9,13,19-21,27H,8,11-12H2/p+1/b27-22+/t19?,20-,21-/m0/s1.
What are the key properties of (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?
(8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 382.45 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2-benzyl-8-(furan-3-yl)-6-imino-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 7182837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).