[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate

C63H62ClN9O19 — CID 157212667

IUPAC[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c(N)c(Cl)ccc2c1=O.CC(=O)OC[C@@H](C)n1ccc2c(N)cccc2c1=O.CC(=O)OC[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@H](CO)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C14H15ClN2O3.C14H14N2O5.C14H16N2O3.C12H12N2O4.C9H5NO4/c1-8(7-20-9(2)18)17-6-5-10-11(14(17)19)3-4-12(15)13(10)16;1-9(8-21-10(2)17)15-7-6-11-12(14(15)18)4-3-5-13(11)16(19)20;1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15;1-8(7-15)13-6-5-9-10(12(13)16)3-2-4-11(9)14(17)18;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h3-6,8H,7,16H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8,15H2,1-2H3;2-6,8,15H,7H2,1H3;1-5H/t8-;2*9-;8-;/m1111./s1
InChIKeyASBGBLYFLZUDPI-FFSZXVGCSA-N
MW1284.69 g/mol
LogP9.27
Rot. Bonds14

About [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate

[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate (PubChem CID 157212667) has the molecular formula C63H62ClN9O19 and a molecular weight of 1284.69 g/mol. Its IUPAC name is [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
PubChem CID157212667
Molecular FormulaC63H62ClN9O19
Molecular Weight1284.69 g/mol
Exact Mass1283.39
IUPAC Name[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c(N)c(Cl)ccc2c1=O.CC(=O)OC[C@@H](C)n1ccc2c(N)cccc2c1=O.CC(=O)OC[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@H](CO)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C14H15ClN2O3.C14H14N2O5.C14H16N2O3.C12H12N2O4.C9H5NO4/c1-8(7-20-9(2)18)17-6-5-10-11(14(17)19)3-4-12(15)13(10)16;1-9(8-21-10(2)17)15-7-6-11-12(14(15)18)4-3-5-13(11)16(19)20;1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15;1-8(7-15)13-6-5-9-10(12(13)16)3-2-4-11(9)14(17)18;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h3-6,8H,7,16H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8,15H2,1-2H3;2-6,8,15H,7H2,1H3;1-5H/t8-;2*9-;8-;/m1111./s1
InChIKeyASBGBLYFLZUDPI-FFSZXVGCSA-N
XLogP9.27
TPSA398.80 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.69
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate?
The IUPAC name of [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate (CID 157212667) is [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate.
What is the SMILES notation for [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate?
The canonical SMILES for [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate is CC(=O)OC[C@@H](C)n1ccc2c(N)c(Cl)ccc2c1=O.CC(=O)OC[C@@H](C)n1ccc2c(N)cccc2c1=O.CC(=O)OC[C@@H](C)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@H](CO)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate?
The InChIKey is ASBGBLYFLZUDPI-FFSZXVGCSA-N. The full InChI is InChI=1S/C14H15ClN2O3.C14H14N2O5.C14H16N2O3.C12H12N2O4.C9H5NO4/c1-8(7-20-9(2)18)17-6-5-10-11(14(17)19)3-4-12(15)13(10)16;1-9(8-21-10(2)17)15-7-6-11-12(14(15)18)4-3-5-13(11)16(19)20;1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15;1-8(7-15)13-6-5-9-10(12(13)16)3-2-4-11(9)14(17)18;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h3-6,8H,7,16H2,1-2H3;3-7,9H,8H2,1-2H3;3-7,9H,8,15H2,1-2H3;2-6,8,15H,7H2,1H3;1-5H/t8-;2*9-;8-;/m1111./s1.
What are the key properties of [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate?
[(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate has a molecular weight of 1284.69 g/mol, XLogP of 9.27, 14 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propyl] acetate;[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate;2-[(2R)-1-hydroxypropan-2-yl]-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one;[(2R)-2-(5-nitro-1-oxoisoquinolin-2-yl)propyl] acetate is sourced from PubChem (CID 157212667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).