ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C21H31N2O5+ — CID 8772931

About ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8772931) has the molecular formula C21H31N2O5+ and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
• PubChem CID: 8772931
• Molecular Formula: C21H31N2O5+
• Molecular Weight: 391.49 g/mol
• Exact Mass: 391.22
• IUPAC Name: ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
• SMILES: CCOC(=O)C1CC[NH+](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1
• InChI: InChI=1S/C21H30N2O5/c1-4-28-21(25)15-5-8-22(9-6-15)14-20(24)23-10-7-16-11-18(26-2)19(27-3)12-17(16)13-23/h11-12,15H,4-10,13-14H2,1-3H3/p+1
• InChIKey: JNMLMJDABWAQFF-UHFFFAOYSA-O
• XLogP: 0.45
• TPSA: 69.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.49
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The IUPAC name of ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8772931) is ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The canonical SMILES for ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1.

What is the InChIKey of ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate?

The InChIKey is JNMLMJDABWAQFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O5/c1-4-28-21(25)15-5-8-22(9-6-15)14-20(24)23-10-7-16-11-18(26-2)19(27-3)12-17(16)13-23/h11-12,15H,4-10,13-14H2,1-3H3/p+1.

What are the key properties of ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate?

ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8772931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).