1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid

C22H21N3O4 — CID 51053355

IUPAC1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Cn2nc(-c3ccc4ccccc4c3)ccc2=O)C1
InChIInChI=1S/C22H21N3O4/c26-20-10-9-19(17-8-7-15-4-1-2-5-16(15)12-17)23-25(20)14-21(27)24-11-3-6-18(13-24)22(28)29/h1-2,4-5,7-10,12,18H,3,6,11,13-14H2,(H,28,29)
InChIKeyHPLGEISTMAQBHA-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.39
Rot. Bonds4

About 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid

1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 51053355) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID51053355
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Cn2nc(-c3ccc4ccccc4c3)ccc2=O)C1
InChIInChI=1S/C22H21N3O4/c26-20-10-9-19(17-8-7-15-4-1-2-5-16(15)12-17)23-25(20)14-21(27)24-11-3-6-18(13-24)22(28)29/h1-2,4-5,7-10,12,18H,3,6,11,13-14H2,(H,28,29)
InChIKeyHPLGEISTMAQBHA-UHFFFAOYSA-N
XLogP2.39
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid (CID 51053355) is 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Cn2nc(-c3ccc4ccccc4c3)ccc2=O)C1.
What is the InChIKey of 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is HPLGEISTMAQBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-20-10-9-19(17-8-7-15-4-1-2-5-16(15)12-17)23-25(20)14-21(27)24-11-3-6-18(13-24)22(28)29/h1-2,4-5,7-10,12,18H,3,6,11,13-14H2,(H,28,29).
What are the key properties of 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid?
1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51053355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).