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

C20H29N2O5+ — CID 8754600

IUPACmethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1
InChIInChI=1S/C20H28N2O5/c1-25-17-10-15-6-9-22(12-16(15)11-18(17)26-2)19(23)13-21-7-4-14(5-8-21)20(24)27-3/h10-11,14H,4-9,12-13H2,1-3H3/p+1
InChIKeyXFSAQYIWPPREIL-UHFFFAOYSA-O
MW377.46 g/mol
LogP0.06
Rot. Bonds5

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

methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8754600) has the molecular formula C20H29N2O5+ and a molecular weight of 377.46 g/mol. Its IUPAC name is methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8754600
Molecular FormulaC20H29N2O5+
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Namemethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1
InChIInChI=1S/C20H28N2O5/c1-25-17-10-15-6-9-22(12-16(15)11-18(17)26-2)19(23)13-21-7-4-14(5-8-21)20(24)27-3/h10-11,14H,4-9,12-13H2,1-3H3/p+1
InChIKeyXFSAQYIWPPREIL-UHFFFAOYSA-O
XLogP0.06
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772931
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
N-cyclopropyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113115388
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119679792
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8754600) is methyl 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 methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1.
What is the InChIKey of methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is XFSAQYIWPPREIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N2O5/c1-25-17-10-15-6-9-22(12-16(15)11-18(17)26-2)19(23)13-21-7-4-14(5-8-21)20(24)27-3/h10-11,14H,4-9,12-13H2,1-3H3/p+1.
What are the key properties of methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 377.46 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8754600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).