5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene

C151H207BrCl2N28O38 — CID 164964681

IUPAC5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene
SMILESC.CC(CO)CC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CNc1cc2nn3c(cnc13)C(=O)NC(C)COCc1ccc(OC)c(c1)N2.COc1ccc(C)cc1[N+](=O)[O-].COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1N.COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COCC(C)N)cc1N.COc1ccc(COCC(C)NC(=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)NC(C)COC2
InChIInChI=1S/C24H31ClN6O5.C24H30N6O5.C19H22N6O3.C17H25NO6.C17H27NO4.C13H15ClN4O4.C11H18N2O2.C9H18O3.C8H8BrNO3.C8H9NO3.CH4/c1-14(12-35-13-15-7-8-19(34-6)16(26)9-15)28-22(32)18-11-27-21-17(10-20(25)29-31(18)21)30(5)23(33)36-24(2,3)4;1-14-12-34-13-15-7-8-19(33-6)16(9-15)27-20-10-17(29(5)23(32)35-24(2,3)4)21-25-11-18(22(31)26-14)30(21)28-20;1-11-9-28-10-12-4-5-16(27-3)13(6-12)23-17-7-14(20-2)18-21-8-15(19(26)22-11)25(18)24-17;1-12(8-16(19)24-17(2,3)4)10-23-11-13-6-7-15(22-5)14(9-13)18(20)21;1-12(8-16(19)22-17(2,3)4)10-21-11-13-6-7-15(20-5)14(18)9-13;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-8(12)6-15-7-9-3-4-11(14-2)10(13)5-9;1-7(6-10)5-8(11)12-9(2,3)4;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-6-3-4-8(12-2)7(5-6)9(10)11;/h7-11,14H,12-13,26H2,1-6H3,(H,28,32);7-11,14H,12-13H2,1-6H3,(H,26,31)(H,27,28);4-8,11,20H,9-10H2,1-3H3,(H,22,26)(H,23,24);6-7,9,12H,8,10-11H2,1-5H3;6-7,9,12H,8,10-11,18H2,1-5H3;5-6H,1-4H3,(H,19,20);3-5,8H,6-7,12-13H2,1-2H3;7,10H,5-6H2,1-4H3;2-4H,5H2,1H3;3-5H,1-2H3;1H4
InChIKeyCHVLTZGZHMZPOU-UHFFFAOYSA-N
MW3173.28 g/mol
LogP25.99
Rot. Bonds42

About 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene

5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene (PubChem CID 164964681) has the molecular formula C151H207BrCl2N28O38 and a molecular weight of 3173.28 g/mol. Its IUPAC name is 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene
PubChem CID164964681
Molecular FormulaC151H207BrCl2N28O38
Molecular Weight3173.28 g/mol
Exact Mass3169.37
IUPAC Name5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene
SMILESC.CC(CO)CC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CNc1cc2nn3c(cnc13)C(=O)NC(C)COCc1ccc(OC)c(c1)N2.COc1ccc(C)cc1[N+](=O)[O-].COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1N.COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COCC(C)N)cc1N.COc1ccc(COCC(C)NC(=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)NC(C)COC2
InChIInChI=1S/C24H31ClN6O5.C24H30N6O5.C19H22N6O3.C17H25NO6.C17H27NO4.C13H15ClN4O4.C11H18N2O2.C9H18O3.C8H8BrNO3.C8H9NO3.CH4/c1-14(12-35-13-15-7-8-19(34-6)16(26)9-15)28-22(32)18-11-27-21-17(10-20(25)29-31(18)21)30(5)23(33)36-24(2,3)4;1-14-12-34-13-15-7-8-19(33-6)16(9-15)27-20-10-17(29(5)23(32)35-24(2,3)4)21-25-11-18(22(31)26-14)30(21)28-20;1-11-9-28-10-12-4-5-16(27-3)13(6-12)23-17-7-14(20-2)18-21-8-15(19(26)22-11)25(18)24-17;1-12(8-16(19)24-17(2,3)4)10-23-11-13-6-7-15(22-5)14(9-13)18(20)21;1-12(8-16(19)22-17(2,3)4)10-21-11-13-6-7-15(20-5)14(18)9-13;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-8(12)6-15-7-9-3-4-11(14-2)10(13)5-9;1-7(6-10)5-8(11)12-9(2,3)4;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-6-3-4-8(12-2)7(5-6)9(10)11;/h7-11,14H,12-13,26H2,1-6H3,(H,28,32);7-11,14H,12-13H2,1-6H3,(H,26,31)(H,27,28);4-8,11,20H,9-10H2,1-3H3,(H,22,26)(H,23,24);6-7,9,12H,8,10-11H2,1-5H3;6-7,9,12H,8,10-11,18H2,1-5H3;5-6H,1-4H3,(H,19,20);3-5,8H,6-7,12-13H2,1-2H3;7,10H,5-6H2,1-4H3;2-4H,5H2,1H3;3-5H,1-2H3;1H4
InChIKeyCHVLTZGZHMZPOU-UHFFFAOYSA-N
XLogP25.99
TPSA831.92 Ų
H-Bond Donors12
H-Bond Acceptors56
Rotatable Bonds42
Heavy Atoms220
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003173.28
LogP ≤ 525.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

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

Analyze 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene?
The IUPAC name of 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene (CID 164964681) is 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene.
What is the SMILES notation for 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene?
The canonical SMILES for 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene is C.CC(CO)CC(=O)OC(C)(C)C.CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.CNc1cc2nn3c(cnc13)C(=O)NC(C)COCc1ccc(OC)c(c1)N2.COc1ccc(C)cc1[N+](=O)[O-].COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1N.COc1ccc(COCC(C)CC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COCC(C)N)cc1N.COc1ccc(COCC(C)NC(=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)NC(C)COC2.
What is the InChIKey of 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene?
The InChIKey is CHVLTZGZHMZPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O5.C24H30N6O5.C19H22N6O3.C17H25NO6.C17H27NO4.C13H15ClN4O4.C11H18N2O2.C9H18O3.C8H8BrNO3.C8H9NO3.CH4/c1-14(12-35-13-15-7-8-19(34-6)16(26)9-15)28-22(32)18-11-27-21-17(10-20(25)29-31(18)21)30(5)23(33)36-24(2,3)4;1-14-12-34-13-15-7-8-19(33-6)16(9-15)27-20-10-17(29(5)23(32)35-24(2,3)4)21-25-11-18(22(31)26-14)30(21)28-20;1-11-9-28-10-12-4-5-16(27-3)13(6-12)23-17-7-14(20-2)18-21-8-15(19(26)22-11)25(18)24-17;1-12(8-16(19)24-17(2,3)4)10-23-11-13-6-7-15(22-5)14(9-13)18(20)21;1-12(8-16(19)22-17(2,3)4)10-21-11-13-6-7-15(20-5)14(18)9-13;1-13(2,3)22-12(21)17(4)7-5-9(14)16-18-8(11(19)20)6-15-10(7)18;1-8(12)6-15-7-9-3-4-11(14-2)10(13)5-9;1-7(6-10)5-8(11)12-9(2,3)4;1-13-8-3-2-6(5-9)4-7(8)10(11)12;1-6-3-4-8(12-2)7(5-6)9(10)11;/h7-11,14H,12-13,26H2,1-6H3,(H,28,32);7-11,14H,12-13H2,1-6H3,(H,26,31)(H,27,28);4-8,11,20H,9-10H2,1-3H3,(H,22,26)(H,23,24);6-7,9,12H,8,10-11H2,1-5H3;6-7,9,12H,8,10-11,18H2,1-5H3;5-6H,1-4H3,(H,19,20);3-5,8H,6-7,12-13H2,1-2H3;7,10H,5-6H2,1-4H3;2-4H,5H2,1H3;3-5H,1-2H3;1H4.
What are the key properties of 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene?
5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene has a molecular weight of 3173.28 g/mol, XLogP of 25.99, 42 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropoxymethyl)-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl 4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl 4-hydroxy-3-methylbutanoate;tert-butyl N-(4-methoxy-11-methyl-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;tert-butyl 4-[(4-methoxy-3-nitrophenyl)methoxy]-3-methylbutanoate;6-chloro-8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]imidazo[1,2-b]pyridazine-3-carboxylic acid;methane;4-methoxy-11-methyl-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;1-methoxy-4-methyl-2-nitrobenzene is sourced from PubChem (CID 164964681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).