2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid

C22H28N2O6 — CID 129111305

IUPAC2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCCN1C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C22H28N2O6/c1-5-17-13(22(27)28)8-7-9-24(17)21(26)16-12-23(6-2)20(25)15-11-19(30-4)18(29-3)10-14(15)16/h10-13,17H,5-9H2,1-4H3,(H,27,28)
InChIKeyNIZCQIGNWIBHKR-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.75
Rot. Bonds6

About 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid

2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 129111305) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID129111305
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCCN1C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C22H28N2O6/c1-5-17-13(22(27)28)8-7-9-24(17)21(26)16-12-23(6-2)20(25)15-11-19(30-4)18(29-3)10-14(15)16/h10-13,17H,5-9H2,1-4H3,(H,27,28)
InChIKeyNIZCQIGNWIBHKR-UHFFFAOYSA-N
XLogP2.75
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid (CID 129111305) is 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid is CCC1C(C(=O)O)CCCN1C(=O)c1cn(CC)c(=O)c2cc(OC)c(OC)cc12.
What is the InChIKey of 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is NIZCQIGNWIBHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-5-17-13(22(27)28)8-7-9-24(17)21(26)16-12-23(6-2)20(25)15-11-19(30-4)18(29-3)10-14(15)16/h10-13,17H,5-9H2,1-4H3,(H,27,28).
What are the key properties of 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid?
2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 129111305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).