6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one

C21H20ClN3O3 — CID 50953484

IUPAC6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1nc(Cl)ccc1=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H20ClN3O3/c22-19-7-8-20(27)25(23-19)13-21(28)24-10-9-17(18(26)12-24)16-6-5-14-3-1-2-4-15(14)11-16/h1-8,11,17-18,26H,9-10,12-13H2/t17-,18+/m0/s1
InChIKeyBZOLLWJOMQYESY-ZWKOTPCHSA-N
MW397.86 g/mol
LogP2.43
Rot. Bonds3

About 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one

6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one (PubChem CID 50953484) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
PubChem CID50953484
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1nc(Cl)ccc1=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1
InChIInChI=1S/C21H20ClN3O3/c22-19-7-8-20(27)25(23-19)13-21(28)24-10-9-17(18(26)12-24)16-6-5-14-3-1-2-4-15(14)11-16/h1-8,11,17-18,26H,9-10,12-13H2/t17-,18+/m0/s1
InChIKeyBZOLLWJOMQYESY-ZWKOTPCHSA-N
XLogP2.43
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one (CID 50953484) is 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one is O=C(Cn1nc(Cl)ccc1=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1.
What is the InChIKey of 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is BZOLLWJOMQYESY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-19-7-8-20(27)25(23-19)13-21(28)24-10-9-17(18(26)12-24)16-6-5-14-3-1-2-4-15(14)11-16/h1-8,11,17-18,26H,9-10,12-13H2/t17-,18+/m0/s1.
What are the key properties of 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one?
6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 397.86 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 50953484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).