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

C63H46ClF3N10O13 — CID 157300017

IUPAC5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
SMILESCOc1ncccc1-n1ccc2c(N)cccc2c1=O.COc1ncccc1-n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.COc1ncccc1-n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C24H17ClF3N3O3.C15H11N3O4.C15H13N3O2.C9H5NO4/c1-34-22-20(6-3-10-29-22)31-11-9-15-16(23(31)33)4-2-5-19(15)30-21(32)13-14-7-8-18(25)17(12-14)24(26,27)28;1-22-14-13(6-3-8-16-14)17-9-7-10-11(15(17)19)4-2-5-12(10)18(20)21;1-20-14-13(6-3-8-17-14)18-9-7-10-11(15(18)19)4-2-5-12(10)16;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-12H,13H2,1H3,(H,30,32);2-9H,1H3;2-9H,16H2,1H3;1-5H
InChIKeyBBUCBCIEDQWHEM-UHFFFAOYSA-N
MW1243.56 g/mol
LogP11.23
Rot. Bonds11

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

5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one (PubChem CID 157300017) has the molecular formula C63H46ClF3N10O13 and a molecular weight of 1243.56 g/mol. Its IUPAC name is 5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one.

Molecular Properties

Compound Name5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
PubChem CID157300017
Molecular FormulaC63H46ClF3N10O13
Molecular Weight1243.56 g/mol
Exact Mass1242.29
IUPAC Name5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
SMILESCOc1ncccc1-n1ccc2c(N)cccc2c1=O.COc1ncccc1-n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.COc1ncccc1-n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C24H17ClF3N3O3.C15H11N3O4.C15H13N3O2.C9H5NO4/c1-34-22-20(6-3-10-29-22)31-11-9-15-16(23(31)33)4-2-5-19(15)30-21(32)13-14-7-8-18(25)17(12-14)24(26,27)28;1-22-14-13(6-3-8-16-14)17-9-7-10-11(15(17)19)4-2-5-12(10)18(20)21;1-20-14-13(6-3-8-17-14)18-9-7-10-11(15(18)19)4-2-5-12(10)16;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-12H,13H2,1H3,(H,30,32);2-9H,1H3;2-9H,16H2,1H3;1-5H
InChIKeyBBUCBCIEDQWHEM-UHFFFAOYSA-N
XLogP11.23
TPSA303.97 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001243.56
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The IUPAC name of 5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one (CID 157300017) is 5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one.
What is the SMILES notation for 5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The canonical SMILES for 5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one is COc1ncccc1-n1ccc2c(N)cccc2c1=O.COc1ncccc1-n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.COc1ncccc1-n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
The InChIKey is BBUCBCIEDQWHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O3.C15H11N3O4.C15H13N3O2.C9H5NO4/c1-34-22-20(6-3-10-29-22)31-11-9-15-16(23(31)33)4-2-5-19(15)30-21(32)13-14-7-8-18(25)17(12-14)24(26,27)28;1-22-14-13(6-3-8-16-14)17-9-7-10-11(15(17)19)4-2-5-12(10)18(20)21;1-20-14-13(6-3-8-17-14)18-9-7-10-11(15(18)19)4-2-5-12(10)16;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-12H,13H2,1H3,(H,30,32);2-9H,1H3;2-9H,16H2,1H3;1-5H.
What are the key properties of 5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one?
5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one has a molecular weight of 1243.56 g/mol, XLogP of 11.23, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-methoxy-3-pyridinyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxy-3-pyridinyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxy-3-pyridinyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one is sourced from PubChem (CID 157300017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).