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

C29H36N2O4 — CID 160538765

IUPAC4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane
SMILESC.CCCc1nc2ccc(OCC)cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12
InChIInChI=1S/C28H32N2O4.CH4/c1-6-9-24-18(12-17-13-19(34-8-3)10-11-25(17)29-24)14-22-20-15-26(32-4)27(33-5)16-21(20)23(7-2)30-28(22)31;/h10-13,15-16H,6-9,14H2,1-5H3,(H,30,31);1H4
InChIKeyQWMOUIRTQSNBNP-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.23
Rot. Bonds9

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

4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane (PubChem CID 160538765) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane.

Molecular Properties

Compound Name4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane
PubChem CID160538765
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane
SMILESC.CCCc1nc2ccc(OCC)cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12
InChIInChI=1S/C28H32N2O4.CH4/c1-6-9-24-18(12-17-13-19(34-8-3)10-11-25(17)29-24)14-22-20-15-26(32-4)27(33-5)16-21(20)23(7-2)30-28(22)31;/h10-13,15-16H,6-9,14H2,1-5H3,(H,30,31);1H4
InChIKeyQWMOUIRTQSNBNP-UHFFFAOYSA-N
XLogP6.23
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane?
The IUPAC name of 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane (CID 160538765) is 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane.
What is the SMILES notation for 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane?
The canonical SMILES for 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane is C.CCCc1nc2ccc(OCC)cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12.
What is the InChIKey of 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane?
The InChIKey is QWMOUIRTQSNBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4.CH4/c1-6-9-24-18(12-17-13-19(34-8-3)10-11-25(17)29-24)14-22-20-15-26(32-4)27(33-5)16-21(20)23(7-2)30-28(22)31;/h10-13,15-16H,6-9,14H2,1-5H3,(H,30,31);1H4.
What are the key properties of 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane?
4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane has a molecular weight of 476.62 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-2-propylquinolin-3-yl)methyl]-1-ethyl-6,7-dimethoxy-2H-isoquinolin-3-one;methane is sourced from PubChem (CID 160538765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).