1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline

C81H66I3N5O23 — CID 159477467

IUPAC1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline
SMILESCOc1cc(I)c(/C(=C\c2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC.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
InChIInChI=1S/2C21H16INO6.C11H7NO3.C11H9NO2.C10H11IO4.C7H7NO2/c2*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/h2*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/b2*14-5+;;;;
InChIKeyLWOJKJMYKZPNDI-DLPWBWRJSA-N
MW1858.14 g/mol
LogP15.40
Rot. Bonds15

About 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline

1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline (PubChem CID 159477467) has the molecular formula C81H66I3N5O23 and a molecular weight of 1858.14 g/mol. Its IUPAC name is 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline.

Molecular Properties

Compound Name1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline
PubChem CID159477467
Molecular FormulaC81H66I3N5O23
Molecular Weight1858.14 g/mol
Exact Mass1857.13
IUPAC Name1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline
SMILESCOc1cc(I)c(/C(=C\c2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC.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
InChIInChI=1S/2C21H16INO6.C11H7NO3.C11H9NO2.C10H11IO4.C7H7NO2/c2*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/h2*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/b2*14-5+;;;;
InChIKeyLWOJKJMYKZPNDI-DLPWBWRJSA-N
XLogP15.40
TPSA354.23 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001858.14
LogP ≤ 515.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

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'}

Analyze 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-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;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline (CID 159477467) is 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-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;bis((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-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;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline is COc1cc(I)c(/C(=C\c2ccnc3cc4c(cc23)OCO4)C(=O)O)cc1OC.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;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline?
The InChIKey is LWOJKJMYKZPNDI-DLPWBWRJSA-N. The full InChI is InChI=1S/2C21H16INO6.C11H7NO3.C11H9NO2.C10H11IO4.C7H7NO2/c2*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/h2*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/b2*14-5+;;;;.
What are the key properties of 1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline?
1,3-benzodioxol-5-amine;[1,3]dioxolo[4,5-g]quinoline-8-carbaldehyde;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline has a molecular weight of 1858.14 g/mol, XLogP of 15.40, 15 rotatable bonds, 4 hydrogen bond donors, and 25 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;bis((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-methyl-[1,3]dioxolo[4,5-g]quinoline is sourced from PubChem (CID 159477467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).