methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate

C24H31N2O5+ — CID 11938340

IUPACmethyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-16(17-8-6-5-7-9-17)25-23(27)15-26-11-10-18-12-21(29-2)22(30-3)13-19(18)20(26)14-24(28)31-4/h5-9,12-13,16,20H,10-11,14-15H2,1-4H3,(H,25,27)/p+1/t16-,20-/m0/s1
InChIKeyDVLKQZLQGTWFHX-JXFKEZNVSA-O
MW427.52 g/mol
LogP1.63
Rot. Bonds8

About methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate

methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate (PubChem CID 11938340) has the molecular formula C24H31N2O5+ and a molecular weight of 427.52 g/mol. Its IUPAC name is methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
PubChem CID11938340
Molecular FormulaC24H31N2O5+
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Namemethyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C24H30N2O5/c1-16(17-8-6-5-7-9-17)25-23(27)15-26-11-10-18-12-21(29-2)22(30-3)13-19(18)20(26)14-24(28)31-4/h5-9,12-13,16,20H,10-11,14-15H2,1-4H3,(H,25,27)/p+1/t16-,20-/m0/s1
InChIKeyDVLKQZLQGTWFHX-JXFKEZNVSA-O
XLogP1.63
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate
CID 11929713
methyl 2-[(1S)-2-[2-(3-fluoroanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250978
methyl 2-[(1R)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 9250960
methyl 2-[(1R)-2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 8847370
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8721048
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833
2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8999883
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279
(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1R)-1-phenylethyl]acetamide
CID 8992988
2-[(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]-N-(propylcarbamoyl)acetamide
CID 11938635
methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
CID 83985359

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate (CID 11938340) is methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1CC(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
The InChIKey is DVLKQZLQGTWFHX-JXFKEZNVSA-O. The full InChI is InChI=1S/C24H30N2O5/c1-16(17-8-6-5-7-9-17)25-23(27)15-26-11-10-18-12-21(29-2)22(30-3)13-19(18)20(26)14-24(28)31-4/h5-9,12-13,16,20H,10-11,14-15H2,1-4H3,(H,25,27)/p+1/t16-,20-/m0/s1.
What are the key properties of methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate?
methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate has a molecular weight of 427.52 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate is sourced from PubChem (CID 11938340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).