methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C24H29NO6 — CID 8501745

IUPACmethyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H29NO6/c1-15-7-6-8-20(16(15)2)31-14-23(26)25-10-9-17-11-21(28-3)22(29-4)12-18(17)19(25)13-24(27)30-5/h6-8,11-12,19H,9-10,13-14H2,1-5H3/t19-/m0/s1
InChIKeyYGDQCOCDADBJNO-IBGZPJMESA-N
MW427.50 g/mol
LogP3.39
Rot. Bonds7

About methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 8501745) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID8501745
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Namemethyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H29NO6/c1-15-7-6-8-20(16(15)2)31-14-23(26)25-10-9-17-11-21(28-3)22(29-4)12-18(17)19(25)13-24(27)30-5/h6-8,11-12,19H,9-10,13-14H2,1-5H3/t19-/m0/s1
InChIKeyYGDQCOCDADBJNO-IBGZPJMESA-N
XLogP3.39
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685
2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435430
methyl 2-[2-[3-(ethoxycarbonylamino)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 75389905
methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330183
methyl 2-[2-(2-amino-3-methoxypropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 120984783
methyl 2-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55542318
methyl 2-[(1S)-2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501798
methyl 2-[(1R)-2-[5-(carbamoylamino)pentanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 97206719
methyl 2-[(1R)-6,7-diethoxy-2-[(2-methoxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711208
methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501754
methyl 2-[2-[2-(benzotriazol-1-yl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55370928

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 8501745) is methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)COc1cccc(C)c1C.
What is the InChIKey of methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is YGDQCOCDADBJNO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29NO6/c1-15-7-6-8-20(16(15)2)31-14-23(26)25-10-9-17-11-21(28-3)22(29-4)12-18(17)19(25)13-24(27)30-5/h6-8,11-12,19H,9-10,13-14H2,1-5H3/t19-/m0/s1.
What are the key properties of methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 427.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2-[2-(2,3-dimethylphenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 8501745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).