1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane

C27H30N2O5 — CID 158807665

IUPAC1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane
SMILESC.CCc1nc2cc3c(cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12)OCO3
InChIInChI=1S/C26H26N2O5.CH4/c1-5-19-14(7-15-9-24-25(33-13-32-24)12-21(15)27-19)8-18-16-10-22(30-3)23(31-4)11-17(16)20(6-2)28-26(18)29;/h7,9-12H,5-6,8,13H2,1-4H3,(H,28,29);1H4
InChIKeyIUHCIMNTNBSCLD-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.17
Rot. Bonds6

About 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane

1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane (PubChem CID 158807665) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane.

Molecular Properties

Compound Name1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane
PubChem CID158807665
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane
SMILESC.CCc1nc2cc3c(cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12)OCO3
InChIInChI=1S/C26H26N2O5.CH4/c1-5-19-14(7-15-9-24-25(33-13-32-24)12-21(15)27-19)8-18-16-10-22(30-3)23(31-4)11-17(16)20(6-2)28-26(18)29;/h7,9-12H,5-6,8,13H2,1-4H3,(H,28,29);1H4
InChIKeyIUHCIMNTNBSCLD-UHFFFAOYSA-N
XLogP5.17
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane?
The IUPAC name of 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) is 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane.
What is the SMILES notation for 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane?
The canonical SMILES for 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane is C.CCc1nc2cc3c(cc2cc1Cc1c(=O)[nH]c(CC)c2cc(OC)c(OC)cc12)OCO3.
What is the InChIKey of 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane?
The InChIKey is IUHCIMNTNBSCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5.CH4/c1-5-19-14(7-15-9-24-25(33-13-32-24)12-21(15)27-19)8-18-16-10-22(30-3)23(31-4)11-17(16)20(6-2)28-26(18)29;/h7,9-12H,5-6,8,13H2,1-4H3,(H,28,29);1H4.
What are the key properties of 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane?
1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane has a molecular weight of 462.55 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(6-ethyl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-6,7-dimethoxy-2H-isoquinolin-3-one;methane is sourced from PubChem (CID 158807665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).