2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane

C106H129Cl2I2N7O19Si — CID 158840627

IUPAC2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane
SMILESC.C.CCCCc1nc2ccc(OC)cc2cc1C1OCCO1.CCCCc1nc2ccc(OC)cc2cc1C=O.CCCc1[nH]c(=O)c(I)c2cc(OC)c(OC)cc12.CCCc1[nH]c(=O)cc2cc(OC)c(OC)cc12.CCCc1nc(O[Si](C)(C)C(C)(C)C)c(I)c2cc(OC)c(OC)cc12.COc1ccc2nc(Cl)c(C3OCCO3)cc2c1.COc1ccc2nc(Cl)c(C=O)cc2c1
InChIInChI=1S/C20H30INO3Si.C17H21NO3.C15H17NO2.C14H16INO3.C14H17NO3.C13H12ClNO3.C11H8ClNO2.2CH4/c1-9-10-15-13-11-16(23-5)17(24-6)12-14(13)18(21)19(22-15)25-26(7,8)20(2,3)4;1-3-4-5-16-14(17-20-8-9-21-17)11-12-10-13(19-2)6-7-15(12)18-16;1-3-4-5-14-12(10-17)8-11-9-13(18-2)6-7-15(11)16-14;1-4-5-10-8-6-11(18-2)12(19-3)7-9(8)13(15)14(17)16-10;1-4-5-11-10-8-13(18-3)12(17-2)6-9(10)7-14(16)15-11;1-16-9-2-3-11-8(6-9)7-10(12(14)15-11)13-17-4-5-18-13;1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10;;/h11-12H,9-10H2,1-8H3;6-7,10-11,17H,3-5,8-9H2,1-2H3;6-10H,3-5H2,1-2H3;6-7H,4-5H2,1-3H3,(H,16,17);6-8H,4-5H2,1-3H3,(H,15,16);2-3,6-7,13H,4-5H2,1H3;2-6H,1H3;2*1H4
InChIKeyIYEPIGUWOAZGLM-UHFFFAOYSA-N
MW2158.03 g/mol
LogP25.75
Rot. Bonds28

About 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane

2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane (PubChem CID 158840627) has the molecular formula C106H129Cl2I2N7O19Si and a molecular weight of 2158.03 g/mol. Its IUPAC name is 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane.

Molecular Properties

Compound Name2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane
PubChem CID158840627
Molecular FormulaC106H129Cl2I2N7O19Si
Molecular Weight2158.03 g/mol
Exact Mass2155.66
IUPAC Name2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane
SMILESC.C.CCCCc1nc2ccc(OC)cc2cc1C1OCCO1.CCCCc1nc2ccc(OC)cc2cc1C=O.CCCc1[nH]c(=O)c(I)c2cc(OC)c(OC)cc12.CCCc1[nH]c(=O)cc2cc(OC)c(OC)cc12.CCCc1nc(O[Si](C)(C)C(C)(C)C)c(I)c2cc(OC)c(OC)cc12.COc1ccc2nc(Cl)c(C3OCCO3)cc2c1.COc1ccc2nc(Cl)c(C=O)cc2c1
InChIInChI=1S/C20H30INO3Si.C17H21NO3.C15H17NO2.C14H16INO3.C14H17NO3.C13H12ClNO3.C11H8ClNO2.2CH4/c1-9-10-15-13-11-16(23-5)17(24-6)12-14(13)18(21)19(22-15)25-26(7,8)20(2,3)4;1-3-4-5-16-14(17-20-8-9-21-17)11-12-10-13(19-2)6-7-15(12)18-16;1-3-4-5-14-12(10-17)8-11-9-13(18-2)6-7-15(11)16-14;1-4-5-10-8-6-11(18-2)12(19-3)7-9(8)13(15)14(17)16-10;1-4-5-11-10-8-13(18-3)12(17-2)6-9(10)7-14(16)15-11;1-16-9-2-3-11-8(6-9)7-10(12(14)15-11)13-17-4-5-18-13;1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10;;/h11-12H,9-10H2,1-8H3;6-7,10-11,17H,3-5,8-9H2,1-2H3;6-10H,3-5H2,1-2H3;6-7H,4-5H2,1-3H3,(H,16,17);6-8H,4-5H2,1-3H3,(H,15,16);2-3,6-7,13H,4-5H2,1H3;2-6H,1H3;2*1H4
InChIKeyIYEPIGUWOAZGLM-UHFFFAOYSA-N
XLogP25.75
TPSA302.76 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002158.03
LogP ≤ 525.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane?
The IUPAC name of 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane (CID 158840627) is 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane.
What is the SMILES notation for 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane?
The canonical SMILES for 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane is C.C.CCCCc1nc2ccc(OC)cc2cc1C1OCCO1.CCCCc1nc2ccc(OC)cc2cc1C=O.CCCc1[nH]c(=O)c(I)c2cc(OC)c(OC)cc12.CCCc1[nH]c(=O)cc2cc(OC)c(OC)cc12.CCCc1nc(O[Si](C)(C)C(C)(C)C)c(I)c2cc(OC)c(OC)cc12.COc1ccc2nc(Cl)c(C3OCCO3)cc2c1.COc1ccc2nc(Cl)c(C=O)cc2c1.
What is the InChIKey of 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane?
The InChIKey is IYEPIGUWOAZGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30INO3Si.C17H21NO3.C15H17NO2.C14H16INO3.C14H17NO3.C13H12ClNO3.C11H8ClNO2.2CH4/c1-9-10-15-13-11-16(23-5)17(24-6)12-14(13)18(21)19(22-15)25-26(7,8)20(2,3)4;1-3-4-5-16-14(17-20-8-9-21-17)11-12-10-13(19-2)6-7-15(12)18-16;1-3-4-5-14-12(10-17)8-11-9-13(18-2)6-7-15(11)16-14;1-4-5-10-8-6-11(18-2)12(19-3)7-9(8)13(15)14(17)16-10;1-4-5-11-10-8-13(18-3)12(17-2)6-9(10)7-14(16)15-11;1-16-9-2-3-11-8(6-9)7-10(12(14)15-11)13-17-4-5-18-13;1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10;;/h11-12H,9-10H2,1-8H3;6-7,10-11,17H,3-5,8-9H2,1-2H3;6-10H,3-5H2,1-2H3;6-7H,4-5H2,1-3H3,(H,16,17);6-8H,4-5H2,1-3H3,(H,15,16);2-3,6-7,13H,4-5H2,1H3;2-6H,1H3;2*1H4.
What are the key properties of 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane?
2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane has a molecular weight of 2158.03 g/mol, XLogP of 25.75, 28 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;tert-butyl-(4-iodo-6,7-dimethoxy-1-propylisoquinolin-3-yl)oxy-dimethylsilane;2-butyl-6-methoxyquinoline-3-carbaldehyde;2-chloro-3-(1,3-dioxolan-2-yl)-6-methoxyquinoline;2-chloro-6-methoxyquinoline-3-carbaldehyde;6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;4-iodo-6,7-dimethoxy-1-propyl-2H-isoquinolin-3-one;methane is sourced from PubChem (CID 158840627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).