(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one

C54H46ClF3N10O16 — CID 159087816

IUPAC(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one
SMILESNC(=O)C(CO)n1ccc2c(N)cccc2c1=O.NC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.NC(=O)[C@H](CO)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H17ClF3N3O4.C12H11N3O5.C12H13N3O3.C9H5NO4/c22-15-5-4-11(8-14(15)21(23,24)25)9-18(30)27-16-3-1-2-13-12(16)6-7-28(20(13)32)17(10-29)19(26)31;13-11(17)10(6-16)14-5-4-7-8(12(14)18)2-1-3-9(7)15(19)20;13-9-3-1-2-8-7(9)4-5-15(12(8)18)10(6-16)11(14)17;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h1-8,17,29H,9-10H2,(H2,26,31)(H,27,30);1-5,10,16H,6H2,(H2,13,17);1-5,10,16H,6,13H2,(H2,14,17);1-5H/t17-;10-;;/m00../s1
InChIKeyKBQZKXKXLYHXKW-NIXHETDZSA-N
MW1183.46 g/mol
LogP4.11
Rot. Bonds14

About (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one

(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one (PubChem CID 159087816) has the molecular formula C54H46ClF3N10O16 and a molecular weight of 1183.46 g/mol. Its IUPAC name is (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one.

Molecular Properties

Compound Name(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one
PubChem CID159087816
Molecular FormulaC54H46ClF3N10O16
Molecular Weight1183.46 g/mol
Exact Mass1182.27
IUPAC Name(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one
SMILESNC(=O)C(CO)n1ccc2c(N)cccc2c1=O.NC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.NC(=O)[C@H](CO)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H17ClF3N3O4.C12H11N3O5.C12H13N3O3.C9H5NO4/c22-15-5-4-11(8-14(15)21(23,24)25)9-18(30)27-16-3-1-2-13-12(16)6-7-28(20(13)32)17(10-29)19(26)31;13-11(17)10(6-16)14-5-4-7-8(12(14)18)2-1-3-9(7)15(19)20;13-9-3-1-2-8-7(9)4-5-15(12(8)18)10(6-16)11(14)17;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h1-8,17,29H,9-10H2,(H2,26,31)(H,27,30);1-5,10,16H,6H2,(H2,13,17);1-5,10,16H,6,13H2,(H2,14,17);1-5H/t17-;10-;;/m00../s1
InChIKeyKBQZKXKXLYHXKW-NIXHETDZSA-N
XLogP4.11
TPSA427.57 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.46
LogP ≤ 54.11
H-Bond Donors ≤ 58
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 (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one?
The IUPAC name of (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one (CID 159087816) is (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one.
What is the SMILES notation for (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one?
The canonical SMILES for (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one is NC(=O)C(CO)n1ccc2c(N)cccc2c1=O.NC(=O)[C@H](CO)n1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.NC(=O)[C@H](CO)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one?
The InChIKey is KBQZKXKXLYHXKW-NIXHETDZSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4.C12H11N3O5.C12H13N3O3.C9H5NO4/c22-15-5-4-11(8-14(15)21(23,24)25)9-18(30)27-16-3-1-2-13-12(16)6-7-28(20(13)32)17(10-29)19(26)31;13-11(17)10(6-16)14-5-4-7-8(12(14)18)2-1-3-9(7)15(19)20;13-9-3-1-2-8-7(9)4-5-15(12(8)18)10(6-16)11(14)17;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h1-8,17,29H,9-10H2,(H2,26,31)(H,27,30);1-5,10,16H,6H2,(H2,13,17);1-5,10,16H,6,13H2,(H2,14,17);1-5H/t17-;10-;;/m00../s1.
What are the key properties of (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one?
(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one has a molecular weight of 1183.46 g/mol, XLogP of 4.11, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one is sourced from PubChem (CID 159087816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).