5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride

C208H251BrClF18N25O33 — CID 157470687

IUPAC5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride
SMILESCC1CN(C(=O)OCc2ccccc2)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(COC=O)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(OC=O)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CNCC(C)N1.CC1CNCC(C)N1C(=O)OC(C)(C)C.Cl.N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=COCc1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C38H41F3N4O6.2C33H33F3N4O4.C21H29F3N2O4.C20H27F3N2O4.C19H28N2O4.C17H15N3O3.C11H22N2O2.C10H8BrF3O2.C6H14N2.ClH/c1-20-17-44(18-21(2)45(20)36(48)51-37(3,4)5)19-23-7-6-22(14-28(23)38(39,40)41)29(46)16-27-33-26-15-24(8-10-30(26)50-34(27)33)49-31-12-13-42-35-25(31)9-11-32(47)43-35;2*1-17-14-40(15-18(2)38-17)16-20-4-3-19(11-25(20)33(34,35)36)26(41)13-24-30-23-12-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(42)39-32;1-14-9-25(10-15(2)26(14)19(28)30-20(3,4)5)11-17-7-6-16(12-29-13-27)8-18(17)21(22,23)24;1-13-9-24(10-14(2)25(13)18(27)29-19(3,4)5)11-15-6-7-16(28-12-26)8-17(15)20(21,22)23;1-14-11-20(17(22)24-13-16-9-7-6-8-10-16)12-15(2)21(14)18(23)25-19(3,4)5;18-15-14-10-7-8(1-3-11(10)23-16(14)15)22-12-5-6-19-17-9(12)2-4-13(21)20-17;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;11-4-8-2-1-7(5-16-6-15)3-9(8)10(12,13)14;1-5-3-7-4-6(2)8-5;/h6-8,10,12-15,20-21,27,33-34H,9,11,16-19H2,1-5H3,(H,42,43,47);2*3-5,7,9-12,17-18,24,30-31,38H,6,8,13-16H2,1-2H3,(H,37,39,42);6-8,13-15H,9-12H2,1-5H3;6-8,12-14H,9-11H2,1-5H3;6-10,14-15H,11-13H2,1-5H3;1,3,5-7,14-16H,2,4,18H2,(H,19,20,21);8-9,12H,6-7H2,1-5H3;1-3,6H,4-5H2;5-8H,3-4H2,1-2H3;1H/t20?,21?,27-,33-,34+;2*17?,18?,24-,30-,31+;;;;14-,15-,16-;;;;/m000...0..../s1
InChIKeyHPWXUQFTXAQRNX-FJNDYICESA-N
MW4086.76 g/mol
LogP37.90
Rot. Bonds38

About 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride

5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride (PubChem CID 157470687) has the molecular formula C208H251BrClF18N25O33 and a molecular weight of 4086.76 g/mol. Its IUPAC name is 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride
PubChem CID157470687
Molecular FormulaC208H251BrClF18N25O33
Molecular Weight4086.76 g/mol
Exact Mass4082.73
IUPAC Name5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride
SMILESCC1CN(C(=O)OCc2ccccc2)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(COC=O)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(OC=O)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CNCC(C)N1.CC1CNCC(C)N1C(=O)OC(C)(C)C.Cl.N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=COCc1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C38H41F3N4O6.2C33H33F3N4O4.C21H29F3N2O4.C20H27F3N2O4.C19H28N2O4.C17H15N3O3.C11H22N2O2.C10H8BrF3O2.C6H14N2.ClH/c1-20-17-44(18-21(2)45(20)36(48)51-37(3,4)5)19-23-7-6-22(14-28(23)38(39,40)41)29(46)16-27-33-26-15-24(8-10-30(26)50-34(27)33)49-31-12-13-42-35-25(31)9-11-32(47)43-35;2*1-17-14-40(15-18(2)38-17)16-20-4-3-19(11-25(20)33(34,35)36)26(41)13-24-30-23-12-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(42)39-32;1-14-9-25(10-15(2)26(14)19(28)30-20(3,4)5)11-17-7-6-16(12-29-13-27)8-18(17)21(22,23)24;1-13-9-24(10-14(2)25(13)18(27)29-19(3,4)5)11-15-6-7-16(28-12-26)8-17(15)20(21,22)23;1-14-11-20(17(22)24-13-16-9-7-6-8-10-16)12-15(2)21(14)18(23)25-19(3,4)5;18-15-14-10-7-8(1-3-11(10)23-16(14)15)22-12-5-6-19-17-9(12)2-4-13(21)20-17;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;11-4-8-2-1-7(5-16-6-15)3-9(8)10(12,13)14;1-5-3-7-4-6(2)8-5;/h6-8,10,12-15,20-21,27,33-34H,9,11,16-19H2,1-5H3,(H,42,43,47);2*3-5,7,9-12,17-18,24,30-31,38H,6,8,13-16H2,1-2H3,(H,37,39,42);6-8,13-15H,9-12H2,1-5H3;6-8,12-14H,9-11H2,1-5H3;6-10,14-15H,11-13H2,1-5H3;1,3,5-7,14-16H,2,4,18H2,(H,19,20,21);8-9,12H,6-7H2,1-5H3;1-3,6H,4-5H2;5-8H,3-4H2,1-2H3;1H/t20?,21?,27-,33-,34+;2*17?,18?,24-,30-,31+;;;;14-,15-,16-;;;;/m000...0..../s1
InChIKeyHPWXUQFTXAQRNX-FJNDYICESA-N
XLogP37.90
TPSA651.52 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds38
Heavy Atoms286
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004086.76
LogP ≤ 537.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Analyze 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride?
The IUPAC name of 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride (CID 157470687) is 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride.
What is the SMILES notation for 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride?
The canonical SMILES for 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride is CC1CN(C(=O)OCc2ccccc2)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1.CC1CN(Cc2ccc(C(=O)C[C@@H]3[C@H]4Oc5ccc(Oc6ccnc7c6CCC(=O)N7)cc5[C@@H]34)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(COC=O)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CN(Cc2ccc(OC=O)cc2C(F)(F)F)CC(C)N1C(=O)OC(C)(C)C.CC1CNCC(C)N1.CC1CNCC(C)N1C(=O)OC(C)(C)C.Cl.N[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=COCc1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride?
The InChIKey is HPWXUQFTXAQRNX-FJNDYICESA-N. The full InChI is InChI=1S/C38H41F3N4O6.2C33H33F3N4O4.C21H29F3N2O4.C20H27F3N2O4.C19H28N2O4.C17H15N3O3.C11H22N2O2.C10H8BrF3O2.C6H14N2.ClH/c1-20-17-44(18-21(2)45(20)36(48)51-37(3,4)5)19-23-7-6-22(14-28(23)38(39,40)41)29(46)16-27-33-26-15-24(8-10-30(26)50-34(27)33)49-31-12-13-42-35-25(31)9-11-32(47)43-35;2*1-17-14-40(15-18(2)38-17)16-20-4-3-19(11-25(20)33(34,35)36)26(41)13-24-30-23-12-21(5-7-27(23)44-31(24)30)43-28-9-10-37-32-22(28)6-8-29(42)39-32;1-14-9-25(10-15(2)26(14)19(28)30-20(3,4)5)11-17-7-6-16(12-29-13-27)8-18(17)21(22,23)24;1-13-9-24(10-14(2)25(13)18(27)29-19(3,4)5)11-15-6-7-16(28-12-26)8-17(15)20(21,22)23;1-14-11-20(17(22)24-13-16-9-7-6-8-10-16)12-15(2)21(14)18(23)25-19(3,4)5;18-15-14-10-7-8(1-3-11(10)23-16(14)15)22-12-5-6-19-17-9(12)2-4-13(21)20-17;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;11-4-8-2-1-7(5-16-6-15)3-9(8)10(12,13)14;1-5-3-7-4-6(2)8-5;/h6-8,10,12-15,20-21,27,33-34H,9,11,16-19H2,1-5H3,(H,42,43,47);2*3-5,7,9-12,17-18,24,30-31,38H,6,8,13-16H2,1-2H3,(H,37,39,42);6-8,13-15H,9-12H2,1-5H3;6-8,12-14H,9-11H2,1-5H3;6-10,14-15H,11-13H2,1-5H3;1,3,5-7,14-16H,2,4,18H2,(H,19,20,21);8-9,12H,6-7H2,1-5H3;1-3,6H,4-5H2;5-8H,3-4H2,1-2H3;1H/t20?,21?,27-,33-,34+;2*17?,18?,24-,30-,31+;;;;14-,15-,16-;;;;/m000...0..../s1.
What are the key properties of 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride?
5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride has a molecular weight of 4086.76 g/mol, XLogP of 37.90, 38 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aS,6bS)-1-amino-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;bis(5-[[(1S,1aR,6bR)-1-[2-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);4-O-benzyl 1-O-tert-butyl 2,6-dimethylpiperazine-1,4-dicarboxylate;[4-(bromomethyl)-3-(trifluoromethyl)phenyl]methyl formate;tert-butyl 4-[[4-[2-[(1S,1aR,6bR)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]acetyl]-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-(formyloxymethyl)-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;tert-butyl 4-[[4-formyloxy-2-(trifluoromethyl)phenyl]methyl]-2,6-dimethylpiperazine-1-carboxylate;2,6-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 157470687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).