[2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one

C62H60ClF3N6O15 — CID 159593109

IUPAC[2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one
SMILESCC(=O)OCC(C)(C)n1ccc2c(N)cccc2c1=O.CC(=O)OCC(C)(C)n1ccc2c([N+](=O)[O-])cccc2c1=O.CC(C)(CO)n1ccc2c(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C23H21ClF3NO3.C15H16N2O5.C15H18N2O3.C9H5NO4/c1-22(2,13-29)28-9-8-17-15(4-3-5-18(17)21(28)31)12-16(30)10-14-6-7-20(24)19(11-14)23(25,26)27;1-10(18)22-9-15(2,3)16-8-7-11-12(14(16)19)5-4-6-13(11)17(20)21;1-10(18)20-9-15(2,3)17-8-7-11-12(14(17)19)5-4-6-13(11)16;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h3-9,11,29H,10,12-13H2,1-2H3;4-8H,9H2,1-3H3;4-8H,9,16H2,1-3H3;1-5H
InChIKeyKLGLGEGVFQFDCO-UHFFFAOYSA-N
MW1221.64 g/mol
LogP10.55
Rot. Bonds14

About [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one

[2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one (PubChem CID 159593109) has the molecular formula C62H60ClF3N6O15 and a molecular weight of 1221.64 g/mol. Its IUPAC name is [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one.

Molecular Properties

Compound Name[2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one
PubChem CID159593109
Molecular FormulaC62H60ClF3N6O15
Molecular Weight1221.64 g/mol
Exact Mass1220.38
IUPAC Name[2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one
SMILESCC(=O)OCC(C)(C)n1ccc2c(N)cccc2c1=O.CC(=O)OCC(C)(C)n1ccc2c([N+](=O)[O-])cccc2c1=O.CC(C)(CO)n1ccc2c(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C23H21ClF3NO3.C15H16N2O5.C15H18N2O3.C9H5NO4/c1-22(2,13-29)28-9-8-17-15(4-3-5-18(17)21(28)31)12-16(30)10-14-6-7-20(24)19(11-14)23(25,26)27;1-10(18)22-9-15(2,3)16-8-7-11-12(14(16)19)5-4-6-13(11)17(20)21;1-10(18)20-9-15(2,3)17-8-7-11-12(14(17)19)5-4-6-13(11)16;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h3-9,11,29H,10,12-13H2,1-2H3;4-8H,9H2,1-3H3;4-8H,9,16H2,1-3H3;1-5H
InChIKeyKLGLGEGVFQFDCO-UHFFFAOYSA-N
XLogP10.55
TPSA298.41 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.64
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

Analyze [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one?
The IUPAC name of [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one (CID 159593109) is [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one.
What is the SMILES notation for [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one?
The canonical SMILES for [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one is CC(=O)OCC(C)(C)n1ccc2c(N)cccc2c1=O.CC(=O)OCC(C)(C)n1ccc2c([N+](=O)[O-])cccc2c1=O.CC(C)(CO)n1ccc2c(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one?
The InChIKey is KLGLGEGVFQFDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3NO3.C15H16N2O5.C15H18N2O3.C9H5NO4/c1-22(2,13-29)28-9-8-17-15(4-3-5-18(17)21(28)31)12-16(30)10-14-6-7-20(24)19(11-14)23(25,26)27;1-10(18)22-9-15(2,3)16-8-7-11-12(14(16)19)5-4-6-13(11)17(20)21;1-10(18)20-9-15(2,3)17-8-7-11-12(14(17)19)5-4-6-13(11)16;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h3-9,11,29H,10,12-13H2,1-2H3;4-8H,9H2,1-3H3;4-8H,9,16H2,1-3H3;1-5H.
What are the key properties of [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one?
[2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one has a molecular weight of 1221.64 g/mol, XLogP of 10.55, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-amino-1-oxoisoquinolin-2-yl)-2-methylpropyl] acetate;5-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-2-(1-hydroxy-2-methylpropan-2-yl)isoquinolin-1-one;[2-methyl-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate;5-nitroisochromen-1-one is sourced from PubChem (CID 159593109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).