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

C21H22N2O7 — CID 2828614

IUPAC[2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate
SMILESCOc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1OC(C)=O)N(C(C)=O)CC2
InChIInChI=1S/C21H22N2O7/c1-12(24)22-8-7-14-9-19(28-3)20(29-4)11-16(14)21(22)17-10-15(23(26)27)5-6-18(17)30-13(2)25/h5-6,9-11,21H,7-8H2,1-4H3
InChIKeyBAAIBJBFQDVBGP-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.03
Rot. Bonds5

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

[2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate (PubChem CID 2828614) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate
PubChem CID2828614
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name[2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate
SMILESCOc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1OC(C)=O)N(C(C)=O)CC2
InChIInChI=1S/C21H22N2O7/c1-12(24)22-8-7-14-9-19(28-3)20(29-4)11-16(14)21(22)17-10-15(23(26)27)5-6-18(17)30-13(2)25/h5-6,9-11,21H,7-8H2,1-4H3
InChIKeyBAAIBJBFQDVBGP-UHFFFAOYSA-N
XLogP3.03
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.03
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate?
The IUPAC name of [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate (CID 2828614) is [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate.
What is the SMILES notation for [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate?
The canonical SMILES for [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate is COc1cc2c(cc1OC)C(c1cc([N+](=O)[O-])ccc1OC(C)=O)N(C(C)=O)CC2.
What is the InChIKey of [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate?
The InChIKey is BAAIBJBFQDVBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-12(24)22-8-7-14-9-19(28-3)20(29-4)11-16(14)21(22)17-10-15(23(26)27)5-6-18(17)30-13(2)25/h5-6,9-11,21H,7-8H2,1-4H3.
What are the key properties of [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate?
[2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate has a molecular weight of 414.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-nitrophenyl] acetate is sourced from PubChem (CID 2828614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).