5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride

C123H173BrCl3N21O32 — CID 165029749

About 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride

5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride (PubChem CID 165029749) has the molecular formula C123H173BrCl3N21O32 and a molecular weight of 2644.11 g/mol. Its IUPAC name is 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride.

Molecular Properties

• Compound Name: 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride
• PubChem CID: 165029749
• Molecular Formula: C123H173BrCl3N21O32
• Molecular Weight: 2644.11 g/mol
• Exact Mass: 2640.08
• IUPAC Name: 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COC[C@@H](C)CC(=O)OC(C)(C)C)cc1N.COc1ccc(COC[C@@H](C)CC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COC[C@@H](C)N)cc1N.COc1ccc(COC[C@@H](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)N[C@H](C)COC2.C[C@H](CO)CC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C24H31ClN6O5.C24H30N6O5.C17H25NO6.C17H27NO4.C13H15ClN4O4.C11H18N2O2.C9H18O3.C8H8BrNO3.ClH/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;1-12(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;/h7-11,14H,12-13,26H2,1-6H3,(H,28,32);7-11,14H,12-13H2,1-6H3,(H,26,31)(H,27,28);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;1H/t2*14-;2*12-;;8-;7-;;/m1100.10../s1
• InChIKey: QYYAUTJGMVBAKO-ZNHHCCCXSA-N
• XLogP: 21.69
• TPSA: 677.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 45
• Rotatable Bonds: 38
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2644.11
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	45

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride?

The IUPAC name of 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride (CID 165029749) is 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride.

What is the SMILES notation for 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride?

The canonical SMILES for 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride is CN(C(=O)OC(C)(C)C)c1cc(Cl)nn2c(C(=O)O)cnc12.COc1ccc(CBr)cc1[N+](=O)[O-].COc1ccc(COC[C@@H](C)CC(=O)OC(C)(C)C)cc1N.COc1ccc(COC[C@@H](C)CC(=O)OC(C)(C)C)cc1[N+](=O)[O-].COc1ccc(COC[C@@H](C)N)cc1N.COc1ccc(COC[C@@H](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)N[C@H](C)COC2.C[C@H](CO)CC(=O)OC(C)(C)C.Cl.

What is the InChIKey of 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride?

The InChIKey is QYYAUTJGMVBAKO-ZNHHCCCXSA-N. The full InChI is InChI=1S/C24H31ClN6O5.C24H30N6O5.C17H25NO6.C17H27NO4.C13H15ClN4O4.C11H18N2O2.C9H18O3.C8H8BrNO3.ClH/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;1-12(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;/h7-11,14H,12-13,26H2,1-6H3,(H,28,32);7-11,14H,12-13H2,1-6H3,(H,26,31)(H,27,28);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;1H/t2*14-;2*12-;;8-;7-;;/m1100.10../s1.

What are the key properties of 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride?

5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride has a molecular weight of 2644.11 g/mol, XLogP of 21.69, 38 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R)-2-aminopropoxy]methyl]-2-methoxyaniline;4-(bromomethyl)-1-methoxy-2-nitrobenzene;tert-butyl (3S)-4-[(3-amino-4-methoxyphenyl)methoxy]-3-methylbutanoate;tert-butyl N-[3-[[(2R)-1-[(3-amino-4-methoxyphenyl)methoxy]propan-2-yl]carbamoyl]-6-chloroimidazo[1,2-b]pyridazin-8-yl]-N-methylcarbamate;tert-butyl (3S)-4-hydroxy-3-methylbutanoate;tert-butyl N-[(11R)-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 (3S)-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;hydrochloride is sourced from PubChem (CID 165029749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).