2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one

C23H26N4O4 — CID 3241140

IUPAC2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H26N4O4/c1-4-25-15-18(16-13-19(30-2)20(31-3)14-17(16)22(25)28)23(29)27-11-9-26(10-12-27)21-7-5-6-8-24-21/h5-8,13-15H,4,9-12H2,1-3H3
InChIKeyMIOIUMXHXXKJHD-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.40
Rot. Bonds5

About 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one

2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one (PubChem CID 3241140) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one
PubChem CID3241140
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H26N4O4/c1-4-25-15-18(16-13-19(30-2)20(31-3)14-17(16)22(25)28)23(29)27-11-9-26(10-12-27)21-7-5-6-8-24-21/h5-8,13-15H,4,9-12H2,1-3H3
InChIKeyMIOIUMXHXXKJHD-UHFFFAOYSA-N
XLogP2.40
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one (CID 3241140) is 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one is CCn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one?
The InChIKey is MIOIUMXHXXKJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-4-25-15-18(16-13-19(30-2)20(31-3)14-17(16)22(25)28)23(29)27-11-9-26(10-12-27)21-7-5-6-8-24-21/h5-8,13-15H,4,9-12H2,1-3H3.
What are the key properties of 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one?
2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one has a molecular weight of 422.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,7-dimethoxy-4-(4-pyridin-2-ylpiperazine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 3241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).