5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride

C163H215BrCl5N35O43 — CID 165065864

IUPAC5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride
SMILESCC(C)(C)OC(=O)CCCO.CCOC(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CNc1cc2nn3c(cnc13)C(=O)NCCOCc1ccc(OC)c(c1)N2.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCCCC(=O)OC(C)(C)C)cc1N.COc1ccc(COCCCC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COCCN)cc1N.COc1ccc(COCCNC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1N.COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n1)C(=O)NCCOC2.Cl
InChIInChI=1S/C23H29ClN6O5.C23H28N6O5.C18H20N6O3.C16H23NO6.C16H25NO4.C15H19ClN4O4.2C13H15ClN4O4.C10H16N2O2.C8H8BrNO3.C8H16O3.ClH/c1-23(2,3)35-22(32)29(4)16-11-19(24)28-30-17(12-27-20(16)30)21(31)26-8-9-34-13-14-6-7-18(33-5)15(25)10-14;1-23(2,3)34-22(31)28(4)16-11-19-26-15-10-14(6-7-18(15)32-5)13-33-9-8-24-21(30)17-12-25-20(16)29(17)27-19;1-19-13-8-16-22-12-7-11(3-4-15(12)26-2)10-27-6-5-20-18(25)14-9-21-17(13)24(14)23-16;1-16(2,3)23-15(18)6-5-9-22-11-12-7-8-14(21-4)13(10-12)17(19)20;1-16(2,3)21-15(18)6-5-9-20-11-12-7-8-14(19-4)13(17)10-12;1-6-23-13(21)10-8-17-12-9(7-11(16)18-20(10)12)19(5)14(22)24-15(2,3)4;2*1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-13-10-3-2-8(6-9(10)12)7-14-5-4-11;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-8(2,3)11-7(10)5-4-6-9;/h6-7,10-12H,8-9,13,25H2,1-5H3,(H,26,31);6-7,10-12H,8-9,13H2,1-5H3,(H,24,30)(H,26,27);3-4,7-9,19H,5-6,10H2,1-2H3,(H,20,25)(H,22,23);7-8,10H,5-6,9,11H2,1-4H3;7-8,10H,5-6,9,11,17H2,1-4H3;7-8H,6H2,1-5H3;2*5-6H,1-4H3,(H,19,20);2-3,6H,4-5,7,11-12H2,1H3;2-4H,5H2,1H3;9H,4-6H2,1-3H3;1H
InChIKeyRBGVQAHKBZAALZ-UHFFFAOYSA-N
MW3609.88 g/mol
LogP26.95
Rot. Bonds45

About 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride

5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride (PubChem CID 165065864) has the molecular formula C163H215BrCl5N35O43 and a molecular weight of 3609.88 g/mol. Its IUPAC name is 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride.

Molecular Properties

Compound Name5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride
PubChem CID165065864
Molecular FormulaC163H215BrCl5N35O43
Molecular Weight3609.88 g/mol
Exact Mass3604.33
IUPAC Name5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride
SMILESCC(C)(C)OC(=O)CCCO.CCOC(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CNc1cc2nn3c(cnc13)C(=O)NCCOCc1ccc(OC)c(c1)N2.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCCCC(=O)OC(C)(C)C)cc1N.COc1ccc(COCCCC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COCCN)cc1N.COc1ccc(COCCNC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1N.COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n1)C(=O)NCCOC2.Cl
InChIInChI=1S/C23H29ClN6O5.C23H28N6O5.C18H20N6O3.C16H23NO6.C16H25NO4.C15H19ClN4O4.2C13H15ClN4O4.C10H16N2O2.C8H8BrNO3.C8H16O3.ClH/c1-23(2,3)35-22(32)29(4)16-11-19(24)28-30-17(12-27-20(16)30)21(31)26-8-9-34-13-14-6-7-18(33-5)15(25)10-14;1-23(2,3)34-22(31)28(4)16-11-19-26-15-10-14(6-7-18(15)32-5)13-33-9-8-24-21(30)17-12-25-20(16)29(17)27-19;1-19-13-8-16-22-12-7-11(3-4-15(12)26-2)10-27-6-5-20-18(25)14-9-21-17(13)24(14)23-16;1-16(2,3)23-15(18)6-5-9-22-11-12-7-8-14(21-4)13(10-12)17(19)20;1-16(2,3)21-15(18)6-5-9-20-11-12-7-8-14(19-4)13(17)10-12;1-6-23-13(21)10-8-17-12-9(7-11(16)18-20(10)12)19(5)14(22)24-15(2,3)4;2*1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-13-10-3-2-8(6-9(10)12)7-14-5-4-11;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-8(2,3)11-7(10)5-4-6-9;/h6-7,10-12H,8-9,13,25H2,1-5H3,(H,26,31);6-7,10-12H,8-9,13H2,1-5H3,(H,24,30)(H,26,27);3-4,7-9,19H,5-6,10H2,1-2H3,(H,20,25)(H,22,23);7-8,10H,5-6,9,11H2,1-4H3;7-8,10H,5-6,9,11,17H2,1-4H3;7-8H,6H2,1-5H3;2*5-6H,1-4H3,(H,19,20);2-3,6H,4-5,7,11-12H2,1H3;2-4H,5H2,1H3;9H,4-6H2,1-3H3;1H
InChIKeyRBGVQAHKBZAALZ-UHFFFAOYSA-N
XLogP26.95
TPSA962.61 Ų
H-Bond Donors13
H-Bond Acceptors66
Rotatable Bonds45
Heavy Atoms247
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003609.88
LogP ≤ 526.95
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride?
The IUPAC name of 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride (CID 165065864) is 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride.
What is the SMILES notation for 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride?
The canonical SMILES for 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride is CC(C)(C)OC(=O)CCCO.CCOC(=O)c1cnc2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CNc1cc2nn3c(cnc13)C(=O)NCCOCc1ccc(OC)c(c1)N2.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCCCC(=O)OC(C)(C)C)cc1N.COc1ccc(COCCCC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COCCN)cc1N.COc1ccc(COCCNC(=O)c2cnc3c(N(C)C(=O)OC(C)(C)C)cc(Cl)nn23)cc1N.COc1ccc2cc1Nc1cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n1)C(=O)NCCOC2.Cl.
What is the InChIKey of 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride?
The InChIKey is RBGVQAHKBZAALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O5.C23H28N6O5.C18H20N6O3.C16H23NO6.C16H25NO4.C15H19ClN4O4.2C13H15ClN4O4.C10H16N2O2.C8H8BrNO3.C8H16O3.ClH/c1-23(2,3)35-22(32)29(4)16-11-19(24)28-30-17(12-27-20(16)30)21(31)26-8-9-34-13-14-6-7-18(33-5)15(25)10-14;1-23(2,3)34-22(31)28(4)16-11-19-26-15-10-14(6-7-18(15)32-5)13-33-9-8-24-21(30)17-12-25-20(16)29(17)27-19;1-19-13-8-16-22-12-7-11(3-4-15(12)26-2)10-27-6-5-20-18(25)14-9-21-17(13)24(14)23-16;1-16(2,3)23-15(18)6-5-9-22-11-12-7-8-14(21-4)13(10-12)17(19)20;1-16(2,3)21-15(18)6-5-9-20-11-12-7-8-14(19-4)13(17)10-12;1-6-23-13(21)10-8-17-12-9(7-11(16)18-20(10)12)19(5)14(22)24-15(2,3)4;2*1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-13-10-3-2-8(6-9(10)12)7-14-5-4-11;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-8(2,3)11-7(10)5-4-6-9;/h6-7,10-12H,8-9,13,25H2,1-5H3,(H,26,31);6-7,10-12H,8-9,13H2,1-5H3,(H,24,30)(H,26,27);3-4,7-9,19H,5-6,10H2,1-2H3,(H,20,25)(H,22,23);7-8,10H,5-6,9,11H2,1-4H3;7-8,10H,5-6,9,11,17H2,1-4H3;7-8H,6H2,1-5H3;2*5-6H,1-4H3,(H,19,20);2-3,6H,4-5,7,11-12H2,1H3;2-4H,5H2,1H3;9H,4-6H2,1-3H3;1H.
What are the key properties of 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride?
5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride has a molecular weight of 3609.88 g/mol, XLogP of 26.95, 45 rotatable bonds, 13 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]butanoate;tert-butyl N-[3-[2-[(3-amino-4-methoxyphenyl)methoxy]ethylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxybutanoate;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]butanoate;tert-butyl N-(4-methoxy-13-oxo-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-18-yl)-N-methylcarbamate;bis(6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid);ethyl 6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylate;4-methoxy-18-(methylamino)-9-oxa-2,12,16,20,21-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14,16,18-heptaen-13-one;hydrochloride is sourced from PubChem (CID 165065864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).