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

C54H48ClF3N10O12 — CID 157244853

IUPAC5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.C[C@@H](C(N)=O)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@@H](CN)n1ccc2c(N)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H17ClF3N3O3.C12H11N3O4.C12H15N3O.C9H5NO4/c1-11(19(26)30)28-8-7-13-14(20(28)31)3-2-4-17(13)27-18(29)10-12-5-6-16(22)15(9-12)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;1-8(7-13)15-6-5-9-10(12(15)16)3-2-4-11(9)14;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-7H,1H3,(H2,13,16);2-6,8H,7,13-14H2,1H3;1-5H/t11-;7-;8-;/m000./s1
InChIKeyAVQDVBVRQIOWKF-NMDVTDHQSA-N
MW1121.48 g/mol
LogP7.66
Rot. Bonds11

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

5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide (PubChem CID 157244853) has the molecular formula C54H48ClF3N10O12 and a molecular weight of 1121.48 g/mol. Its IUPAC name is 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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 Name5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide
PubChem CID157244853
Molecular FormulaC54H48ClF3N10O12
Molecular Weight1121.48 g/mol
Exact Mass1120.31
IUPAC Name5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.C[C@@H](C(N)=O)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@@H](CN)n1ccc2c(N)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H17ClF3N3O3.C12H11N3O4.C12H15N3O.C9H5NO4/c1-11(19(26)30)28-8-7-13-14(20(28)31)3-2-4-17(13)27-18(29)10-12-5-6-16(22)15(9-12)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;1-8(7-13)15-6-5-9-10(12(15)16)3-2-4-11(9)14;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-7H,1H3,(H2,13,16);2-6,8H,7,13-14H2,1H3;1-5H/t11-;7-;8-;/m000./s1
InChIKeyAVQDVBVRQIOWKF-NMDVTDHQSA-N
XLogP7.66
TPSA349.81 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.48
LogP ≤ 57.66
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 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide (CID 157244853) is 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.C[C@@H](C(N)=O)n1ccc2c([N+](=O)[O-])cccc2c1=O.C[C@@H](CN)n1ccc2c(N)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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 AVQDVBVRQIOWKF-NMDVTDHQSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3.C12H11N3O4.C12H15N3O.C9H5NO4/c1-11(19(26)30)28-8-7-13-14(20(28)31)3-2-4-17(13)27-18(29)10-12-5-6-16(22)15(9-12)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;1-8(7-13)15-6-5-9-10(12(15)16)3-2-4-11(9)14;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-7H,1H3,(H2,13,16);2-6,8H,7,13-14H2,1H3;1-5H/t11-;7-;8-;/m000./s1.
What are the key properties of 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide?
5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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 1121.48 g/mol, XLogP of 7.66, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(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 157244853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).