5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one

C54H49ClF3N7O13 — CID 158744632

IUPAC5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
SMILESCOCCn1ccc2c(N)cccc2c1=O.COCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.COCCn1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H18ClF3N2O3.C12H12N2O4.C12H14N2O2.C9H5NO4/c1-30-10-9-27-8-7-14-15(20(27)29)3-2-4-18(14)26-19(28)12-13-5-6-17(22)16(11-13)21(23,24)25;1-18-8-7-13-6-5-9-10(12(13)15)3-2-4-11(9)14(16)17;1-16-8-7-14-6-5-9-10(12(14)15)3-2-4-11(9)13;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-8,11H,9-10,12H2,1H3,(H,26,28);2-6H,7-8H2,1H3;2-6H,7-8,13H2,1H3;1-5H
InChIKeyIMSPFIFNHUIQNT-UHFFFAOYSA-N
MW1096.47 g/mol
LogP8.99
Rot. Bonds14

About 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one

5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one (PubChem CID 158744632) has the molecular formula C54H49ClF3N7O13 and a molecular weight of 1096.47 g/mol. Its IUPAC name is 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one.

Molecular Properties

Compound Name5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
PubChem CID158744632
Molecular FormulaC54H49ClF3N7O13
Molecular Weight1096.47 g/mol
Exact Mass1095.30
IUPAC Name5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
SMILESCOCCn1ccc2c(N)cccc2c1=O.COCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.COCCn1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H18ClF3N2O3.C12H12N2O4.C12H14N2O2.C9H5NO4/c1-30-10-9-27-8-7-14-15(20(27)29)3-2-4-18(14)26-19(28)12-13-5-6-17(22)16(11-13)21(23,24)25;1-18-8-7-13-6-5-9-10(12(13)15)3-2-4-11(9)14(16)17;1-16-8-7-14-6-5-9-10(12(14)15)3-2-4-11(9)13;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-8,11H,9-10,12H2,1H3,(H,26,28);2-6H,7-8H2,1H3;2-6H,7-8,13H2,1H3;1-5H
InChIKeyIMSPFIFNHUIQNT-UHFFFAOYSA-N
XLogP8.99
TPSA265.30 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.47
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The IUPAC name of 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one (CID 158744632) is 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one.
What is the SMILES notation for 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The canonical SMILES for 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one is COCCn1ccc2c(N)cccc2c1=O.COCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.COCCn1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The InChIKey is IMSPFIFNHUIQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3.C12H12N2O4.C12H14N2O2.C9H5NO4/c1-30-10-9-27-8-7-14-15(20(27)29)3-2-4-18(14)26-19(28)12-13-5-6-17(22)16(11-13)21(23,24)25;1-18-8-7-13-6-5-9-10(12(13)15)3-2-4-11(9)14(16)17;1-16-8-7-14-6-5-9-10(12(14)15)3-2-4-11(9)13;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-8,11H,9-10,12H2,1H3,(H,26,28);2-6H,7-8H2,1H3;2-6H,7-8,13H2,1H3;1-5H.
What are the key properties of 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one has a molecular weight of 1096.47 g/mol, XLogP of 8.99, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one is sourced from PubChem (CID 158744632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).