5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one

C21H28N4O3 — CID 129323751

IUPAC5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one
SMILESCOc1cccc(CN2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c1
InChIInChI=1S/C21H28N4O3/c1-28-20-6-2-4-16(10-20)13-23-8-3-5-17(14-23)25-21(27)11-18(12-22-25)24-9-7-19(26)15-24/h2,4,6,10-12,17,19,26H,3,5,7-9,13-15H2,1H3/t17-,19+/m1/s1
InChIKeyDWJVHRJLFYBXNP-MJGOQNOKSA-N
MW384.48 g/mol
LogP1.66
Rot. Bonds5

About 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one

5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one (PubChem CID 129323751) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one
PubChem CID129323751
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one
SMILESCOc1cccc(CN2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c1
InChIInChI=1S/C21H28N4O3/c1-28-20-6-2-4-16(10-20)13-23-8-3-5-17(14-23)25-21(27)11-18(12-22-25)24-9-7-19(26)15-24/h2,4,6,10-12,17,19,26H,3,5,7-9,13-15H2,1H3/t17-,19+/m1/s1
InChIKeyDWJVHRJLFYBXNP-MJGOQNOKSA-N
XLogP1.66
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one?
The IUPAC name of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one (CID 129323751) is 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one.
What is the SMILES notation for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one?
The canonical SMILES for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one is COc1cccc(CN2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)c1.
What is the InChIKey of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one?
The InChIKey is DWJVHRJLFYBXNP-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-28-20-6-2-4-16(10-20)13-23-8-3-5-17(14-23)25-21(27)11-18(12-22-25)24-9-7-19(26)15-24/h2,4,6,10-12,17,19,26H,3,5,7-9,13-15H2,1H3/t17-,19+/m1/s1.
What are the key properties of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one?
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one has a molecular weight of 384.48 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one is sourced from PubChem (CID 129323751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).