1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline

C89H98I3N5O21 — CID 157236647

About 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline

1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline (PubChem CID 157236647) has the molecular formula C89H98I3N5O21 and a molecular weight of 1954.49 g/mol. Its IUPAC name is 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline
• PubChem CID: 157236647
• Molecular Formula: C89H98I3N5O21
• Molecular Weight: 1954.49 g/mol
• Exact Mass: 1953.39
• IUPAC Name: 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline
• SMILES: C.C.C.C.C.C.CCCC(Cc1ccnc2cc3c(cc12)OCO3)c1cc(OC)c(OC)cc1I.COc1cc(I)c(/C(=C\c2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC.COc1cc(I)c(CC(=O)O)cc1OC.Cc1ccnc2cc3c(cc12)OCO3.Nc1ccc2c(c1)OCO2.O=Cc1ccnc2cc3c(cc12)OCO3
• InChI: InChI=1S/C23H24INO4.C21H16INO6.C11H7NO3.C11H9NO2.C10H11IO4.C7H7NO2.6CH4/c1-4-5-14(16-9-20(26-2)21(27-3)11-18(16)24)8-15-6-7-25-19-12-23-22(10-17(15)19)28-13-29-23;1-26-17-7-13(15(22)8-18(17)27-2)14(21(24)25)5-11-3-4-23-16-9-20-19(6-12(11)16)28-10-29-20;13-5-7-1-2-12-9-4-11-10(3-8(7)9)14-6-15-11;1-7-2-3-12-9-5-11-10(4-8(7)9)13-6-14-11;1-14-8-3-6(4-10(12)13)7(11)5-9(8)15-2;8-5-1-2-6-7(3-5)10-4-9-6;;;;;;/h6-7,9-12,14H,4-5,8,13H2,1-3H3;3-9H,10H2,1-2H3,(H,24,25);1-5H,6H2;2-5H,6H2,1H3;3,5H,4H2,1-2H3,(H,12,13);1-3H,4,8H2;6*1H4/b;14-5+
• InChIKey: AUSFOALBCLXJCB-WYQKOWBESA-N
• XLogP: 20.72
• TPSA: 316.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.49
LogP ≤ 5	20.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline?

The IUPAC name of 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline (CID 157236647) is 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline.

What is the SMILES notation for 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline?

The canonical SMILES for 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline is C.C.C.C.C.C.CCCC(Cc1ccnc2cc3c(cc12)OCO3)c1cc(OC)c(OC)cc1I.COc1cc(I)c(/C(=C\c2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC.COc1cc(I)c(CC(=O)O)cc1OC.Cc1ccnc2cc3c(cc12)OCO3.Nc1ccc2c(c1)OCO2.O=Cc1ccnc2cc3c(cc12)OCO3.

What is the InChIKey of 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline?

The InChIKey is AUSFOALBCLXJCB-WYQKOWBESA-N. The full InChI is InChI=1S/C23H24INO4.C21H16INO6.C11H7NO3.C11H9NO2.C10H11IO4.C7H7NO2.6CH4/c1-4-5-14(16-9-20(26-2)21(27-3)11-18(16)24)8-15-6-7-25-19-12-23-22(10-17(15)19)28-13-29-23;1-26-17-7-13(15(22)8-18(17)27-2)14(21(24)25)5-11-3-4-23-16-9-20-19(6-12(11)16)28-10-29-20;13-5-7-1-2-12-9-4-11-10(3-8(7)9)14-6-15-11;1-7-2-3-12-9-5-11-10(4-8(7)9)13-6-14-11;1-14-8-3-6(4-10(12)13)7(11)5-9(8)15-2;8-5-1-2-6-7(3-5)10-4-9-6;;;;;;/h6-7,9-12,14H,4-5,8,13H2,1-3H3;3-9H,10H2,1-2H3,(H,24,25);1-5H,6H2;2-5H,6H2,1H3;3,5H,4H2,1-2H3,(H,12,13);1-3H,4,8H2;6*1H4/b;14-5+;;;;;;;;;;.

What are the key properties of 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline?

1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline has a molecular weight of 1954.49 g/mol, XLogP of 20.72, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;(E)-3-([1,3]dioxolo[4,5-g]quinolin-8-yl)-2-(2-iodo-4,5-dimethoxyphenyl)prop-2-enoic acid;2-(2-iodo-4,5-dimethoxyphenyl)acetic acid;8-[2-(2-iodo-4,5-dimethoxyphenyl)pentyl]-[1,3]dioxolo[4,5-g]quinoline;methane;8-methyl-[1,3]dioxolo[4,5-g]quinoline is sourced from PubChem (CID 157236647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).