2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium

C21H30N4O3+2 — CID 7525732

About 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium

2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium (PubChem CID 7525732) has the molecular formula C21H30N4O3+2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
• PubChem CID: 7525732
• Molecular Formula: C21H30N4O3+2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23
• IUPAC Name: 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
• SMILES: C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1
• InChI: InChI=1S/C21H28N4O3/c1-24(2)12-10-22-20(26)21(27)23-14-18(19-8-5-13-28-19)25-11-9-16-6-3-4-7-17(16)15-25/h3-8,13,18H,9-12,14-15H2,1-2H3,(H,22,26)(H,23,27)/p+2/t18-/m1/s1
• InChIKey: LQWHFKMNFKGFNQ-GOSISDBHSA-P
• XLogP: -1.66
• TPSA: 80.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium?

The IUPAC name of 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium (CID 7525732) is 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium.

What is the SMILES notation for 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium?

The canonical SMILES for 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium is C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1.

What is the InChIKey of 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium?

The InChIKey is LQWHFKMNFKGFNQ-GOSISDBHSA-P. The full InChI is InChI=1S/C21H28N4O3/c1-24(2)12-10-22-20(26)21(27)23-14-18(19-8-5-13-28-19)25-11-9-16-6-3-4-7-17(16)15-25/h3-8,13,18H,9-12,14-15H2,1-2H3,(H,22,26)(H,23,27)/p+2/t18-/m1/s1.

What are the key properties of 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium?

2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium has a molecular weight of 386.50 g/mol, XLogP of -1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7525732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).