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

C20H27N5O2 — CID 129324198

IUPAC5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one
SMILESC[C@H](c1ccccn1)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1
InChIInChI=1S/C20H27N5O2/c1-15(19-6-2-3-8-21-19)23-9-4-5-16(13-23)25-20(27)11-17(12-22-25)24-10-7-18(26)14-24/h2-3,6,8,11-12,15-16,18,26H,4-5,7,9-10,13-14H2,1H3/t15-,16-,18+/m1/s1
InChIKeyJZMISBQXGANVEM-NUJGCVRESA-N
MW369.47 g/mol
LogP1.61
Rot. Bonds4

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

5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one (PubChem CID 129324198) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one
PubChem CID129324198
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one
SMILESC[C@H](c1ccccn1)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1
InChIInChI=1S/C20H27N5O2/c1-15(19-6-2-3-8-21-19)23-9-4-5-16(13-23)25-20(27)11-17(12-22-25)24-10-7-18(26)14-24/h2-3,6,8,11-12,15-16,18,26H,4-5,7,9-10,13-14H2,1H3/t15-,16-,18+/m1/s1
InChIKeyJZMISBQXGANVEM-NUJGCVRESA-N
XLogP1.61
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.61
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-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one?
The IUPAC name of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one (CID 129324198) is 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one.
What is the SMILES notation for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one?
The canonical SMILES for 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one is C[C@H](c1ccccn1)N1CCC[C@@H](n2ncc(N3CC[C@H](O)C3)cc2=O)C1.
What is the InChIKey of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one?
The InChIKey is JZMISBQXGANVEM-NUJGCVRESA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15(19-6-2-3-8-21-19)23-9-4-5-16(13-23)25-20(27)11-17(12-22-25)24-10-7-18(26)14-24/h2-3,6,8,11-12,15-16,18,26H,4-5,7,9-10,13-14H2,1H3/t15-,16-,18+/m1/s1.
What are the key properties of 5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one?
5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one has a molecular weight of 369.47 g/mol, XLogP of 1.61, 4 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-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]pyridazin-3-one is sourced from PubChem (CID 129324198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).