methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C22H25N2O5+ — CID 8758657

IUPACmethyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)C[NH+]2Cc3ccccc3C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C22H24N2O5/c1-28-21(26)16-9-7-15(8-10-16)12-23-20(25)14-24-13-18-6-4-3-5-17(18)11-19(24)22(27)29-2/h3-10,19H,11-14H2,1-2H3,(H,23,25)/p+1/t19-/m0/s1
InChIKeyBEAZYINIDSEBCD-IBGZPJMESA-O
MW397.45 g/mol
LogP0.27
Rot. Bonds6

About methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8758657) has the molecular formula C22H25N2O5+ and a molecular weight of 397.45 g/mol. Its IUPAC name is methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8758657
Molecular FormulaC22H25N2O5+
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Namemethyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)C[NH+]2Cc3ccccc3C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C22H24N2O5/c1-28-21(26)16-9-7-15(8-10-16)12-23-20(25)14-24-13-18-6-4-3-5-17(18)11-19(24)22(27)29-2/h3-10,19H,11-14H2,1-2H3,(H,23,25)/p+1/t19-/m0/s1
InChIKeyBEAZYINIDSEBCD-IBGZPJMESA-O
XLogP0.27
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Related Compounds

methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758527
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758515
methyl (3R)-2-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758463
methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758307
methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
methyl (3R)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758535
methyl 4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]benzoate
CID 103656733
methyl (3R)-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758361
methyl (3S)-2-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758609
methyl (3R)-2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758902
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8758657) is methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)c1ccc(CNC(=O)C[NH+]2Cc3ccccc3C[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is BEAZYINIDSEBCD-IBGZPJMESA-O. The full InChI is InChI=1S/C22H24N2O5/c1-28-21(26)16-9-7-15(8-10-16)12-23-20(25)14-24-13-18-6-4-3-5-17(18)11-19(24)22(27)29-2/h3-10,19H,11-14H2,1-2H3,(H,23,25)/p+1/t19-/m0/s1.
What are the key properties of methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8758657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).