N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)

C172H193N21O38 — CID 161376613

IUPACN-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)
SMILESCCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cc(C)cc(O)c1.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cc(C)cc(O)c1.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1ccc2c(c1)OCCO2.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1ccc2c(c1)OCCO2.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cccc(C)c1.CCCCOc1ccc(C(=O)NC(CC)COc2cccc3nc(C)cc(N)c23)cc1OC.CCCCOc1ccc(C(=O)NC(COc2cccc3nc(C)cc(N)c23)C(C)C)cc1OC.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C27H35N3O4.C26H33N3O4.2C23H25N3O4.2C22H25N3O3.C22H25N3O2.7CO2/c1-6-7-13-33-23-12-11-19(15-25(23)32-5)27(31)30-22(17(2)3)16-34-24-10-8-9-21-26(24)20(28)14-18(4)29-21;1-5-7-13-32-22-12-11-18(15-24(22)31-4)26(30)29-19(6-2)16-33-23-10-8-9-21-25(23)20(27)14-17(3)28-21;2*1-3-16(26-23(27)15-7-8-19-21(12-15)29-10-9-28-19)13-30-20-6-4-5-18-22(20)17(24)11-14(2)25-18;2*1-4-16(25-22(27)15-8-13(2)9-17(26)11-15)12-28-20-7-5-6-19-21(20)18(23)10-14(3)24-19;1-4-17(25-22(26)16-8-5-7-14(2)11-16)13-27-20-10-6-9-19-21(20)18(23)12-15(3)24-19;7*2-1-3/h8-12,14-15,17,22H,6-7,13,16H2,1-5H3,(H2,28,29)(H,30,31);8-12,14-15,19H,5-7,13,16H2,1-4H3,(H2,27,28)(H,29,30);2*4-8,11-12,16H,3,9-10,13H2,1-2H3,(H2,24,25)(H,26,27);2*5-11,16,26H,4,12H2,1-3H3,(H2,23,24)(H,25,27);5-12,17H,4,13H2,1-3H3,(H2,23,24)(H,25,26);;;;;;;
InChIKeyVRDVODJDDRLKGW-UHFFFAOYSA-N
MW3162.54 g/mol
LogP24.41
Rot. Bonds52

About N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)

N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) (PubChem CID 161376613) has the molecular formula C172H193N21O38 and a molecular weight of 3162.54 g/mol. Its IUPAC name is N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide).

Molecular Properties

Compound NameN-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)
PubChem CID161376613
Molecular FormulaC172H193N21O38
Molecular Weight3162.54 g/mol
Exact Mass3160.38
IUPAC NameN-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)
SMILESCCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cc(C)cc(O)c1.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cc(C)cc(O)c1.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1ccc2c(c1)OCCO2.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1ccc2c(c1)OCCO2.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cccc(C)c1.CCCCOc1ccc(C(=O)NC(CC)COc2cccc3nc(C)cc(N)c23)cc1OC.CCCCOc1ccc(C(=O)NC(COc2cccc3nc(C)cc(N)c23)C(C)C)cc1OC.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C27H35N3O4.C26H33N3O4.2C23H25N3O4.2C22H25N3O3.C22H25N3O2.7CO2/c1-6-7-13-33-23-12-11-19(15-25(23)32-5)27(31)30-22(17(2)3)16-34-24-10-8-9-21-26(24)20(28)14-18(4)29-21;1-5-7-13-32-22-12-11-18(15-24(22)31-4)26(30)29-19(6-2)16-33-23-10-8-9-21-25(23)20(27)14-17(3)28-21;2*1-3-16(26-23(27)15-7-8-19-21(12-15)29-10-9-28-19)13-30-20-6-4-5-18-22(20)17(24)11-14(2)25-18;2*1-4-16(25-22(27)15-8-13(2)9-17(26)11-15)12-28-20-7-5-6-19-21(20)18(23)10-14(3)24-19;1-4-17(25-22(26)16-8-5-7-14(2)11-16)13-27-20-10-6-9-19-21(20)18(23)12-15(3)24-19;7*2-1-3/h8-12,14-15,17,22H,6-7,13,16H2,1-5H3,(H2,28,29)(H,30,31);8-12,14-15,19H,5-7,13,16H2,1-4H3,(H2,27,28)(H,29,30);2*4-8,11-12,16H,3,9-10,13H2,1-2H3,(H2,24,25)(H,26,27);2*5-11,16,26H,4,12H2,1-3H3,(H2,23,24)(H,25,27);5-12,17H,4,13H2,1-3H3,(H2,23,24)(H,25,26);;;;;;;
InChIKeyVRDVODJDDRLKGW-UHFFFAOYSA-N
XLogP24.41
TPSA893.96 Ų
H-Bond Donors16
H-Bond Acceptors52
Rotatable Bonds52
Heavy Atoms231
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003162.54
LogP ≤ 524.41
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)?
The IUPAC name of N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) (CID 161376613) is N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide).
What is the SMILES notation for N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)?
The canonical SMILES for N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) is CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cc(C)cc(O)c1.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cc(C)cc(O)c1.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1ccc2c(c1)OCCO2.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1ccc2c(c1)OCCO2.CCC(COc1cccc2nc(C)cc(N)c12)NC(=O)c1cccc(C)c1.CCCCOc1ccc(C(=O)NC(CC)COc2cccc3nc(C)cc(N)c23)cc1OC.CCCCOc1ccc(C(=O)NC(COc2cccc3nc(C)cc(N)c23)C(C)C)cc1OC.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)?
The InChIKey is VRDVODJDDRLKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4.C26H33N3O4.2C23H25N3O4.2C22H25N3O3.C22H25N3O2.7CO2/c1-6-7-13-33-23-12-11-19(15-25(23)32-5)27(31)30-22(17(2)3)16-34-24-10-8-9-21-26(24)20(28)14-18(4)29-21;1-5-7-13-32-22-12-11-18(15-24(22)31-4)26(30)29-19(6-2)16-33-23-10-8-9-21-25(23)20(27)14-17(3)28-21;2*1-3-16(26-23(27)15-7-8-19-21(12-15)29-10-9-28-19)13-30-20-6-4-5-18-22(20)17(24)11-14(2)25-18;2*1-4-16(25-22(27)15-8-13(2)9-17(26)11-15)12-28-20-7-5-6-19-21(20)18(23)10-14(3)24-19;1-4-17(25-22(26)16-8-5-7-14(2)11-16)13-27-20-10-6-9-19-21(20)18(23)12-15(3)24-19;7*2-1-3/h8-12,14-15,17,22H,6-7,13,16H2,1-5H3,(H2,28,29)(H,30,31);8-12,14-15,19H,5-7,13,16H2,1-4H3,(H2,27,28)(H,29,30);2*4-8,11-12,16H,3,9-10,13H2,1-2H3,(H2,24,25)(H,26,27);2*5-11,16,26H,4,12H2,1-3H3,(H2,23,24)(H,25,27);5-12,17H,4,13H2,1-3H3,(H2,23,24)(H,25,26);;;;;;;.
What are the key properties of N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide)?
N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) has a molecular weight of 3162.54 g/mol, XLogP of 24.41, 52 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-4-butoxy-3-methoxybenzamide;bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide);bis(N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-hydroxy-5-methylbenzamide);N-[1-(4-amino-2-methylquinolin-5-yl)oxybutan-2-yl]-3-methylbenzamide;N-[1-(4-amino-2-methylquinolin-5-yl)oxy-3-methylbutan-2-yl]-4-butoxy-3-methoxybenzamide;heptakis(carbon dioxide) is sourced from PubChem (CID 161376613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).