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

C18H18ClN3O4 — CID 95389667

IUPAC(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)C1
InChIInChI=1S/C18H18ClN3O4/c19-14-6-2-1-5-13(14)15-7-8-16(23)22(20-15)11-17(24)21-9-3-4-12(10-21)18(25)26/h1-2,5-8,12H,3-4,9-11H2,(H,25,26)/t12-/m1/s1
InChIKeyKGYWBFJVYZAHIF-GFCCVEGCSA-N
MW375.81 g/mol
LogP1.89
Rot. Bonds4

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

(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 95389667) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID95389667
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)C1
InChIInChI=1S/C18H18ClN3O4/c19-14-6-2-1-5-13(14)15-7-8-16(23)22(20-15)11-17(24)21-9-3-4-12(10-21)18(25)26/h1-2,5-8,12H,3-4,9-11H2,(H,25,26)/t12-/m1/s1
InChIKeyKGYWBFJVYZAHIF-GFCCVEGCSA-N
XLogP1.89
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-[3-(4-methylsulfanylphenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid
CID 52898523
1-[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-4-carboxylic acid
CID 51054227
2-[2-(azepan-1-yl)-2-oxoethyl]-6-phenylpyridazin-3-one
CID 7659649
6-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7671966
6-chloro-2-[2-oxo-2-[(3S)-3-(4-phenylbenzoyl)piperidin-1-yl]ethyl]pyridazin-3-one
CID 42567357
2-(2-oxo-2-pyrrolidin-1-ylethyl)-6-phenylpyridazin-3-one
CID 7659647
ethyl 1-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylate
CID 15997395
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
CID 121050134
1-(2-indazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 102553180
(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 119136464
(1S,6R,7R)-3-[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 166254766
(3R)-1-[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 129467529

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid (CID 95389667) is (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)Cn2nc(-c3ccccc3Cl)ccc2=O)C1.
What is the InChIKey of (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is KGYWBFJVYZAHIF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-14-6-2-1-5-13(14)15-7-8-16(23)22(20-15)11-17(24)21-9-3-4-12(10-21)18(25)26/h1-2,5-8,12H,3-4,9-11H2,(H,25,26)/t12-/m1/s1.
What are the key properties of (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[3-(2-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 95389667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).