tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one

C91H97Cl2F6N13O18 — CID 158496783

IUPACtert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one
SMILESCCN(CCn1ccc2c([N+](=O)[O-])cccc2c1=O)C(=O)OC(C)(C)C.CN(CCn1ccc2c(N)cccc2c1=O)C(=O)OC(C)(C)C.CN(CCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O)C(=O)OC(C)(C)C.CNCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C26H27ClF3N3O4.C21H19ClF3N3O2.C18H23N3O5.C17H23N3O3.C9H5NO4/c1-25(2,3)37-24(36)32(4)12-13-33-11-10-17-18(23(33)35)6-5-7-21(17)31-22(34)15-16-8-9-20(27)19(14-16)26(28,29)30;1-26-8-10-28-9-7-14-15(20(28)30)3-2-4-18(14)27-19(29)12-13-5-6-17(22)16(11-13)21(23,24)25;1-5-19(17(23)26-18(2,3)4)11-12-20-10-9-13-14(16(20)22)7-6-8-15(13)21(24)25;1-17(2,3)23-16(22)19(4)10-11-20-9-8-12-13(15(20)21)6-5-7-14(12)18;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h5-11,14H,12-13,15H2,1-4H3,(H,31,34);2-7,9,11,26H,8,10,12H2,1H3,(H,27,29);6-10H,5,11-12H2,1-4H3;5-9H,10-11,18H2,1-4H3;1-5H
InChIKeyHJJUGCIUCIWFFO-UHFFFAOYSA-N
MW1845.74 g/mol
LogP17.11
Rot. Bonds21

About tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one

tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one (PubChem CID 158496783) has the molecular formula C91H97Cl2F6N13O18 and a molecular weight of 1845.74 g/mol. Its IUPAC name is tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one.

Molecular Properties

Compound Nametert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one
PubChem CID158496783
Molecular FormulaC91H97Cl2F6N13O18
Molecular Weight1845.74 g/mol
Exact Mass1843.64
IUPAC Nametert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one
SMILESCCN(CCn1ccc2c([N+](=O)[O-])cccc2c1=O)C(=O)OC(C)(C)C.CN(CCn1ccc2c(N)cccc2c1=O)C(=O)OC(C)(C)C.CN(CCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O)C(=O)OC(C)(C)C.CNCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C26H27ClF3N3O4.C21H19ClF3N3O2.C18H23N3O5.C17H23N3O3.C9H5NO4/c1-25(2,3)37-24(36)32(4)12-13-33-11-10-17-18(23(33)35)6-5-7-21(17)31-22(34)15-16-8-9-20(27)19(14-16)26(28,29)30;1-26-8-10-28-9-7-14-15(20(28)30)3-2-4-18(14)27-19(29)12-13-5-6-17(22)16(11-13)21(23,24)25;1-5-19(17(23)26-18(2,3)4)11-12-20-10-9-13-14(16(20)22)7-6-8-15(13)21(24)25;1-17(2,3)23-16(22)19(4)10-11-20-9-8-12-13(15(20)21)6-5-7-14(12)18;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h5-11,14H,12-13,15H2,1-4H3,(H,31,34);2-7,9,11,26H,8,10,12H2,1H3,(H,27,29);6-10H,5,11-12H2,1-4H3;5-9H,10-11,18H2,1-4H3;1-5H
InChIKeyHJJUGCIUCIWFFO-UHFFFAOYSA-N
XLogP17.11
TPSA389.36 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001845.74
LogP ≤ 517.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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 tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one?
The IUPAC name of tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one (CID 158496783) is tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one.
What is the SMILES notation for tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one?
The canonical SMILES for tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one is CCN(CCn1ccc2c([N+](=O)[O-])cccc2c1=O)C(=O)OC(C)(C)C.CN(CCn1ccc2c(N)cccc2c1=O)C(=O)OC(C)(C)C.CN(CCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O)C(=O)OC(C)(C)C.CNCCn1ccc2c(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cccc2c1=O.O=c1occc2c([N+](=O)[O-])cccc12.
What is the InChIKey of tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one?
The InChIKey is HJJUGCIUCIWFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O4.C21H19ClF3N3O2.C18H23N3O5.C17H23N3O3.C9H5NO4/c1-25(2,3)37-24(36)32(4)12-13-33-11-10-17-18(23(33)35)6-5-7-21(17)31-22(34)15-16-8-9-20(27)19(14-16)26(28,29)30;1-26-8-10-28-9-7-14-15(20(28)30)3-2-4-18(14)27-19(29)12-13-5-6-17(22)16(11-13)21(23,24)25;1-5-19(17(23)26-18(2,3)4)11-12-20-10-9-13-14(16(20)22)7-6-8-15(13)21(24)25;1-17(2,3)23-16(22)19(4)10-11-20-9-8-12-13(15(20)21)6-5-7-14(12)18;11-9-7-2-1-3-8(10(12)13)6(7)4-5-14-9/h5-11,14H,12-13,15H2,1-4H3,(H,31,34);2-7,9,11,26H,8,10,12H2,1H3,(H,27,29);6-10H,5,11-12H2,1-4H3;5-9H,10-11,18H2,1-4H3;1-5H.
What are the key properties of tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one?
tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one has a molecular weight of 1845.74 g/mol, XLogP of 17.11, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one is sourced from PubChem (CID 158496783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).