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

C54H46ClF3N10O13 — CID 159246008

IUPAC(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(N)cccc2c1=O.C[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3C(F)(F)F)cccc2c1=O.C[C@@H](C(N)=O)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H17ClF3N3O3.C12H11N3O4.C12H13N3O2.C9H5NO4/c1-11(19(26)30)28-8-7-14-15(20(28)31)3-2-4-17(14)27-18(29)9-12-5-6-13(22)10-16(12)21(23,24)25;1-7(11(13)16)14-6-5-8-9(12(14)17)3-2-4-10(8)15(18)19;1-7(11(14)16)15-6-5-8-9(12(15)17)3-2-4-10(8)13;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-8,10-11H,9H2,1H3,(H2,26,30)(H,27,29);2-7H,1H3,(H2,13,16);2-7H,13H2,1H3,(H2,14,16);1-5H/t11-;2*7-;/m000./s1
InChIKeyKURPVTMUPIKJDG-IQYBYLKXSA-N
MW1135.47 g/mol
LogP7.19
Rot. Bonds11

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

(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide (PubChem CID 159246008) has the molecular formula C54H46ClF3N10O13 and a molecular weight of 1135.47 g/mol. Its IUPAC name is (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide
PubChem CID159246008
Molecular FormulaC54H46ClF3N10O13
Molecular Weight1135.47 g/mol
Exact Mass1134.29
IUPAC Name(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(N)cccc2c1=O.C[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3C(F)(F)F)cccc2c1=O.C[C@@H](C(N)=O)n1ccc2c([N+](=O)[O-])cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H17ClF3N3O3.C12H11N3O4.C12H13N3O2.C9H5NO4/c1-11(19(26)30)28-8-7-14-15(20(28)31)3-2-4-17(14)27-18(29)9-12-5-6-13(22)10-16(12)21(23,24)25;1-7(11(13)16)14-6-5-8-9(12(14)17)3-2-4-10(8)15(18)19;1-7(11(14)16)15-6-5-8-9(12(15)17)3-2-4-10(8)13;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-8,10-11H,9H2,1H3,(H2,26,30)(H,27,29);2-7H,1H3,(H2,13,16);2-7H,13H2,1H3,(H2,14,16);1-5H/t11-;2*7-;/m000./s1
InChIKeyKURPVTMUPIKJDG-IQYBYLKXSA-N
XLogP7.19
TPSA366.88 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.47
LogP ≤ 57.19
H-Bond Donors ≤ 55
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 (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide?
The IUPAC name of (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide (CID 159246008) is (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide?
The canonical SMILES for (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide is C[C@@H](C(N)=O)n1ccc2c(N)cccc2c1=O.C[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(Cl)cc3C(F)(F)F)cccc2c1=O.C[C@@H](C(N)=O)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)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide?
The InChIKey is KURPVTMUPIKJDG-IQYBYLKXSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3.C12H11N3O4.C12H13N3O2.C9H5NO4/c1-11(19(26)30)28-8-7-14-15(20(28)31)3-2-4-17(14)27-18(29)9-12-5-6-13(22)10-16(12)21(23,24)25;1-7(11(13)16)14-6-5-8-9(12(14)17)3-2-4-10(8)15(18)19;1-7(11(14)16)15-6-5-8-9(12(15)17)3-2-4-10(8)13;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-8,10-11H,9H2,1H3,(H2,26,30)(H,27,29);2-7H,1H3,(H2,13,16);2-7H,13H2,1H3,(H2,14,16);1-5H/t11-;2*7-;/m000./s1.
What are the key properties of (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide?
(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide has a molecular weight of 1135.47 g/mol, XLogP of 7.19, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-amino-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[5-[[2-[4-chloro-2-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide is sourced from PubChem (CID 159246008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).