1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid

C14H19N3O4 — CID 43172620

IUPAC1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCn1nc(C(=O)NC2(C(=O)O)CCCCCC2)ccc1=O
InChIInChI=1S/C14H19N3O4/c1-17-11(18)7-6-10(16-17)12(19)15-14(13(20)21)8-4-2-3-5-9-14/h6-7H,2-5,8-9H2,1H3,(H,15,19)(H,20,21)
InChIKeyKTJQQGNVSAUORS-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.69
Rot. Bonds3

About 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid

1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 43172620) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID43172620
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCn1nc(C(=O)NC2(C(=O)O)CCCCCC2)ccc1=O
InChIInChI=1S/C14H19N3O4/c1-17-11(18)7-6-10(16-17)12(19)15-14(13(20)21)8-4-2-3-5-9-14/h6-7H,2-5,8-9H2,1H3,(H,15,19)(H,20,21)
InChIKeyKTJQQGNVSAUORS-UHFFFAOYSA-N
XLogP0.69
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 43172620) is 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid is Cn1nc(C(=O)NC2(C(=O)O)CCCCCC2)ccc1=O.
What is the InChIKey of 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is KTJQQGNVSAUORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-17-11(18)7-6-10(16-17)12(19)15-14(13(20)21)8-4-2-3-5-9-14/h6-7H,2-5,8-9H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43172620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).