2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H17N3O4 — CID 119195882

IUPAC2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCn1nc(C(=O)N2Cc3ccccc3CC2C(=O)O)ccc1=O
InChIInChI=1S/C17H17N3O4/c1-2-20-15(21)8-7-13(18-20)16(22)19-10-12-6-4-3-5-11(12)9-14(19)17(23)24/h3-8,14H,2,9-10H2,1H3,(H,23,24)
InChIKeyJJEVZJDBKQJHNW-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.91
Rot. Bonds3

About 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195882) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195882
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCn1nc(C(=O)N2Cc3ccccc3CC2C(=O)O)ccc1=O
InChIInChI=1S/C17H17N3O4/c1-2-20-15(21)8-7-13(18-20)16(22)19-10-12-6-4-3-5-11(12)9-14(19)17(23)24/h3-8,14H,2,9-10H2,1H3,(H,23,24)
InChIKeyJJEVZJDBKQJHNW-UHFFFAOYSA-N
XLogP0.91
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195882) is 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCn1nc(C(=O)N2Cc3ccccc3CC2C(=O)O)ccc1=O.
What is the InChIKey of 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JJEVZJDBKQJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-2-20-15(21)8-7-13(18-20)16(22)19-10-12-6-4-3-5-11(12)9-14(19)17(23)24/h3-8,14H,2,9-10H2,1H3,(H,23,24).
What are the key properties of 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).