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

C21H22N2O7 — CID 8501754

IUPACmethyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O7/c1-28-18-10-13-7-8-22(21(25)14-5-4-6-15(9-14)23(26)27)17(12-20(24)30-3)16(13)11-19(18)29-2/h4-6,9-11,17H,7-8,12H2,1-3H3/t17-/m0/s1
InChIKeyAIJVRFLDDKFCAP-KRWDZBQOSA-N
MW414.41 g/mol
LogP2.91
Rot. Bonds6

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

methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 8501754) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID8501754
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Namemethyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O7/c1-28-18-10-13-7-8-22(21(25)14-5-4-6-15(9-14)23(26)27)17(12-20(24)30-3)16(13)11-19(18)29-2/h4-6,9-11,17H,7-8,12H2,1-3H3/t17-/m0/s1
InChIKeyAIJVRFLDDKFCAP-KRWDZBQOSA-N
XLogP2.91
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl 2-[(1R)-2-(3-chlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501761
[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
CID 4624777
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
(3-bromophenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4063331
methyl 2-[(1S)-6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8847361
methyl 2-[2-(2,5-dichlorobenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330260
(3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 3640760
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711267
methyl 2-[6,7-dimethoxy-2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55330183
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5085394
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 5057081
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 8501754) is methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is AIJVRFLDDKFCAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-28-18-10-13-7-8-22(21(25)14-5-4-6-15(9-14)23(26)27)17(12-20(24)30-3)16(13)11-19(18)29-2/h4-6,9-11,17H,7-8,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 414.41 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-6,7-dimethoxy-2-(3-nitrobenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 8501754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).