2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one

C26H30N2O5 — CID 3238640

IUPAC2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one
SMILESCCOc1ccc(-n2cc(C(=O)N3CCC(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H30N2O5/c1-5-33-19-8-6-18(7-9-19)28-16-22(25(29)27-12-10-17(2)11-13-27)20-14-23(31-3)24(32-4)15-21(20)26(28)30/h6-9,14-17H,5,10-13H2,1-4H3
InChIKeyZGKRZZXKRZFYRT-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.28
Rot. Bonds6

About 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one

2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one (PubChem CID 3238640) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one
PubChem CID3238640
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one
SMILESCCOc1ccc(-n2cc(C(=O)N3CCC(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H30N2O5/c1-5-33-19-8-6-18(7-9-19)28-16-22(25(29)27-12-10-17(2)11-13-27)20-14-23(31-3)24(32-4)15-21(20)26(28)30/h6-9,14-17H,5,10-13H2,1-4H3
InChIKeyZGKRZZXKRZFYRT-UHFFFAOYSA-N
XLogP4.28
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one (CID 3238640) is 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one is CCOc1ccc(-n2cc(C(=O)N3CCC(C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is ZGKRZZXKRZFYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-5-33-19-8-6-18(7-9-19)28-16-22(25(29)27-12-10-17(2)11-13-27)20-14-23(31-3)24(32-4)15-21(20)26(28)30/h6-9,14-17H,5,10-13H2,1-4H3.
What are the key properties of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one?
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 450.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 3238640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).