2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide

C20H21N3O4 — CID 3239765

IUPAC2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCc2cccnc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C20H21N3O4/c1-4-23-12-16(19(24)22-11-13-6-5-7-21-10-13)14-8-17(26-2)18(27-3)9-15(14)20(23)25/h5-10,12H,4,11H2,1-3H3,(H,22,24)
InChIKeyMDRRMPWFIYPIDC-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.36
Rot. Bonds6

About 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide

2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 3239765) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
PubChem CID3239765
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
SMILESCCn1cc(C(=O)NCc2cccnc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C20H21N3O4/c1-4-23-12-16(19(24)22-11-13-6-5-7-21-10-13)14-8-17(26-2)18(27-3)9-15(14)20(23)25/h5-10,12H,4,11H2,1-3H3,(H,22,24)
InChIKeyMDRRMPWFIYPIDC-UHFFFAOYSA-N
XLogP2.36
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide (CID 3239765) is 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide is CCn1cc(C(=O)NCc2cccnc2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is MDRRMPWFIYPIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-4-23-12-16(19(24)22-11-13-6-5-7-21-10-13)14-8-17(26-2)18(27-3)9-15(14)20(23)25/h5-10,12H,4,11H2,1-3H3,(H,22,24).
What are the key properties of 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?
2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,7-dimethoxy-1-oxo-N-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 3239765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).