methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C23H25N2O4+ — CID 11932105

IUPACmethyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C23H24N2O4/c1-15(21-12-17-8-5-6-10-20(17)29-21)24-22(26)14-25-13-18-9-4-3-7-16(18)11-19(25)23(27)28-2/h3-10,12,15,19H,11,13-14H2,1-2H3,(H,24,26)/p+1/t15-,19+/m0/s1
InChIKeyCCYOBVCDLPIEOZ-HNAYVOBHSA-O
MW393.46 g/mol
LogP1.79
Rot. Bonds5

About methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 11932105) has the molecular formula C23H25N2O4+ and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID11932105
Molecular FormulaC23H25N2O4+
Molecular Weight393.46 g/mol
Exact Mass393.18
IUPAC Namemethyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)N[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C23H24N2O4/c1-15(21-12-17-8-5-6-10-20(17)29-21)24-22(26)14-25-13-18-9-4-3-7-16(18)11-19(25)23(27)28-2/h3-10,12,15,19H,11,13-14H2,1-2H3,(H,24,26)/p+1/t15-,19+/m0/s1
InChIKeyCCYOBVCDLPIEOZ-HNAYVOBHSA-O
XLogP1.79
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693888
methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758527
2-(azocan-1-ium-1-yl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8680030
ethyl 1-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773021
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 9366106
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202178
methyl (3S)-2-[2-oxo-2-(propylcarbamoylamino)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758343
methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758463
methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758657
methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758307
2-(azetidin-3-yl)-N-[1-(1-benzofuran-2-yl)ethyl]acetamide
CID 64618561
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 11932105) is methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2C[NH+]1CC(=O)N[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is CCYOBVCDLPIEOZ-HNAYVOBHSA-O. The full InChI is InChI=1S/C23H24N2O4/c1-15(21-12-17-8-5-6-10-20(17)29-21)24-22(26)14-25-13-18-9-4-3-7-16(18)11-19(25)23(27)28-2/h3-10,12,15,19H,11,13-14H2,1-2H3,(H,24,26)/p+1/t15-,19+/m0/s1.
What are the key properties of methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 11932105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).