butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate

C126H117N11O34 — CID 157155022

About butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate

butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate (PubChem CID 157155022) has the molecular formula C126H117N11O34 and a molecular weight of 2329.36 g/mol. Its IUPAC name is butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate
• PubChem CID: 157155022
• Molecular Formula: C126H117N11O34
• Molecular Weight: 2329.36 g/mol
• Exact Mass: 2327.78
• IUPAC Name: butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate
• SMILES: C#CCN(CC#C)c1ccc2cc(C(=O)OC)cnc2c1.C=CCNc1ccc2cc(C(=O)OC)cnc2c1.CCC(C)OC(=O)c1cnc2cc3c(cc2c1)OCO3.CCOC(=O)c1cnc2cc3c(cc2c1C(=O)OCC)OCO3.COC(=O)c1cnc2cc(NC(C)=O)ccc2c1.COC(=O)c1cnc2cc3c(cc2c1)OCCOCCOCCOCCO3.COC(=O)c1cnc2cc3c(cc2c1C(=O)OC)OCO3.Cc1ccc(OC(=O)c2cnc3cc4c(cc3c2)OCO4)cc1
• InChI: InChI=1S/C19H23NO7.C18H13NO4.C17H14N2O2.C16H15NO6.C15H15NO4.C14H14N2O2.C14H11NO6.C13H12N2O3/c1-22-19(21)15-10-14-11-17-18(12-16(14)20-13-15)27-9-7-25-5-3-23-2-4-24-6-8-26-17;1-11-2-4-14(5-3-11)23-18(20)13-6-12-7-16-17(22-10-21-16)8-15(12)19-9-13;1-4-8-19(9-5-2)15-7-6-13-10-14(17(20)21-3)12-18-16(13)11-15;1-3-20-15(18)10-7-17-11-6-13-12(22-8-23-13)5-9(11)14(10)16(19)21-4-2;1-3-9(2)20-15(17)11-4-10-5-13-14(19-8-18-13)6-12(10)16-7-11;1-3-6-15-12-5-4-10-7-11(14(17)18-2)9-16-13(10)8-12;1-18-13(16)8-5-15-9-4-11-10(20-6-21-11)3-7(9)12(8)14(17)19-2;1-8(16)15-11-4-3-9-5-10(13(17)18-2)7-14-12(9)6-11/h10-13H,2-9H2,1H3;2-9H,10H2,1H3;1-2,6-7,10-12H,8-9H2,3H3;5-7H,3-4,8H2,1-2H3;4-7,9H,3,8H2,1-2H3;3-5,7-9,15H,1,6H2,2H3;3-5H,6H2,1-2H3;3-7H,1-2H3,(H,15,16)
• InChIKey: ALRZMCCTXGDWKP-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 530.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 44
• Rotatable Bonds: 22
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2329.36
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate?

The IUPAC name of butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate (CID 157155022) is butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate.

What is the SMILES notation for butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate?

The canonical SMILES for butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate is C#CCN(CC#C)c1ccc2cc(C(=O)OC)cnc2c1.C=CCNc1ccc2cc(C(=O)OC)cnc2c1.CCC(C)OC(=O)c1cnc2cc3c(cc2c1)OCO3.CCOC(=O)c1cnc2cc3c(cc2c1C(=O)OCC)OCO3.COC(=O)c1cnc2cc(NC(C)=O)ccc2c1.COC(=O)c1cnc2cc3c(cc2c1)OCCOCCOCCOCCO3.COC(=O)c1cnc2cc3c(cc2c1C(=O)OC)OCO3.Cc1ccc(OC(=O)c2cnc3cc4c(cc3c2)OCO4)cc1.

What is the InChIKey of butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate?

The InChIKey is ALRZMCCTXGDWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7.C18H13NO4.C17H14N2O2.C16H15NO6.C15H15NO4.C14H14N2O2.C14H11NO6.C13H12N2O3/c1-22-19(21)15-10-14-11-17-18(12-16(14)20-13-15)27-9-7-25-5-3-23-2-4-24-6-8-26-17;1-11-2-4-14(5-3-11)23-18(20)13-6-12-7-16-17(22-10-21-16)8-15(12)19-9-13;1-4-8-19(9-5-2)15-7-6-13-10-14(17(20)21-3)12-18-16(13)11-15;1-3-20-15(18)10-7-17-11-6-13-12(22-8-23-13)5-9(11)14(10)16(19)21-4-2;1-3-9(2)20-15(17)11-4-10-5-13-14(19-8-18-13)6-12(10)16-7-11;1-3-6-15-12-5-4-10-7-11(14(17)18-2)9-16-13(10)8-12;1-18-13(16)8-5-15-9-4-11-10(20-6-21-11)3-7(9)12(8)14(17)19-2;1-8(16)15-11-4-3-9-5-10(13(17)18-2)7-14-12(9)6-11/h10-13H,2-9H2,1H3;2-9H,10H2,1H3;1-2,6-7,10-12H,8-9H2,3H3;5-7H,3-4,8H2,1-2H3;4-7,9H,3,8H2,1-2H3;3-5,7-9,15H,1,6H2,2H3;3-5H,6H2,1-2H3;3-7H,1-2H3,(H,15,16).

What are the key properties of butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate?

butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate has a molecular weight of 2329.36 g/mol, XLogP of 18.80, 22 rotatable bonds, 2 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;diethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;dimethyl [1,3]dioxolo[4,5-g]quinoline-7,8-dicarboxylate;methyl 7-acetamidoquinoline-3-carboxylate;methyl 7-[bis(prop-2-ynyl)amino]quinoline-3-carboxylate;methyl 2,5,8,11,14-pentaoxa-18-azatricyclo[13.8.0.017,22]tricosa-1(23),15,17,19,21-pentaene-20-carboxylate;(4-methylphenyl) [1,3]dioxolo[4,5-g]quinoline-7-carboxylate;methyl 7-(prop-2-enylamino)quinoline-3-carboxylate is sourced from PubChem (CID 157155022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).