1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone

C23H28N4O4 — CID 69443947

IUPAC1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C23H28N4O4/c1-24-11-13-25(14-12-24)21-7-8-22(31-2)19-9-10-26(16-20(19)21)23(28)15-17-3-5-18(6-4-17)27(29)30/h3-8H,9-16H2,1-2H3
InChIKeyIFAWIURGYCQBRA-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.48
Rot. Bonds5

About 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone

1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone (PubChem CID 69443947) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone
PubChem CID69443947
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone
SMILESCOc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C23H28N4O4/c1-24-11-13-25(14-12-24)21-7-8-22(31-2)19-9-10-26(16-20(19)21)23(28)15-17-3-5-18(6-4-17)27(29)30/h3-8H,9-16H2,1-2H3
InChIKeyIFAWIURGYCQBRA-UHFFFAOYSA-N
XLogP2.48
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;azane
CID 69447447
tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 69448373
N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
CID 58794124
2-(4-methoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839448
1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 69451748
methyl 2-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]acetate
CID 170335545
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
N-(4-cyclohexylphenyl)-5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58794091
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58794096

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone?
The IUPAC name of 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone (CID 69443947) is 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone?
The canonical SMILES for 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone is COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone?
The InChIKey is IFAWIURGYCQBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-24-11-13-25(14-12-24)21-7-8-22(31-2)19-9-10-26(16-20(19)21)23(28)15-17-3-5-18(6-4-17)27(29)30/h3-8H,9-16H2,1-2H3.
What are the key properties of 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone?
1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone has a molecular weight of 424.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone is sourced from PubChem (CID 69443947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).