1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane

C28H34N2O4 — CID 158657955

IUPAC1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane
SMILESC.CCCc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12
InChIInChI=1S/C27H30N2O4.CH4/c1-6-8-23-17(11-16-12-18(31-3)9-10-24(16)28-23)13-21-19-14-25(32-4)26(33-5)15-20(19)22(7-2)29-27(21)30;/h9-12,14-15H,6-8,13H2,1-5H3,(H,29,30);1H4
InChIKeyICJQMWZSTUHGDE-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.84
Rot. Bonds8

About 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane

1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane (PubChem CID 158657955) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane
PubChem CID158657955
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane
SMILESC.CCCc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12
InChIInChI=1S/C27H30N2O4.CH4/c1-6-8-23-17(11-16-12-18(31-3)9-10-24(16)28-23)13-21-19-14-25(32-4)26(33-5)15-20(19)22(7-2)29-27(21)30;/h9-12,14-15H,6-8,13H2,1-5H3,(H,29,30);1H4
InChIKeyICJQMWZSTUHGDE-UHFFFAOYSA-N
XLogP5.84
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane with MolForge

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Related Compounds

4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane
CID 160538765
6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-1-propan-2-yl-2H-isoquinolin-3-one;methane
CID 158049391
N-[[6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-3-oxo-2H-isoquinolin-1-yl]methyl]methanesulfonamide
CID 158023916
6,7-dimethoxy-1-propyl-4-[(6-propyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-2H-isoquinolin-3-one;methane
CID 161190871
1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane
CID 158807665
6,7-dimethoxy-4-(6-methoxy-2-propylquinoline-3-carbonyl)-1-methyl-2H-isoquinolin-3-one;methane
CID 159587372
2-[3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-6-methoxyquinolin-2-yl]oxyacetonitrile;dihydrochloride
CID 74539193
2-chloro-6-methoxy-3-propylquinoline
CID 63231530
4-[(2-azido-6-methoxyquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxyisoquinoline
CID 150297354
6-methoxy-N,3-dipropylquinolin-2-amine
CID 63523658
2-(2,4-dimethylphenyl)-3-ethyl-6-methoxyquinoline
CID 58871307
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane?
The IUPAC name of 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane (CID 158657955) is 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane is C.CCCc1nc2ccc(OC)cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane?
The InChIKey is ICJQMWZSTUHGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4.CH4/c1-6-8-23-17(11-16-12-18(31-3)9-10-24(16)28-23)13-21-19-14-25(32-4)26(33-5)15-20(19)22(7-2)29-27(21)30;/h9-12,14-15H,6-8,13H2,1-5H3,(H,29,30);1H4.
What are the key properties of 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane?
1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane has a molecular weight of 462.59 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dimethoxy-4-[(6-methoxy-2-propylquinolin-3-yl)methyl]-2H-isoquinolin-3-one;methane is sourced from PubChem (CID 158657955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).