6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one

C21H29N3O2 — CID 53363718

IUPAC6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)ccc1=O
InChIInChI=1S/C21H29N3O2/c1-16(2)24-21(25)12-11-20(22-24)18-7-9-19(10-8-18)26-15-5-14-23-13-4-6-17(23)3/h7-12,16-17H,4-6,13-15H2,1-3H3/t17-/m1/s1
InChIKeyLSEZBLNGHQSXOW-QGZVFWFLSA-N
MW355.48 g/mol
LogP3.74
Rot. Bonds7

About 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one

6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one (PubChem CID 53363718) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one
PubChem CID53363718
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)ccc1=O
InChIInChI=1S/C21H29N3O2/c1-16(2)24-21(25)12-11-20(22-24)18-7-9-19(10-8-18)26-15-5-14-23-13-4-6-17(23)3/h7-12,16-17H,4-6,13-15H2,1-3H3/t17-/m1/s1
InChIKeyLSEZBLNGHQSXOW-QGZVFWFLSA-N
XLogP3.74
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one (CID 53363718) is 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)ccc1=O.
What is the InChIKey of 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one?
The InChIKey is LSEZBLNGHQSXOW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16(2)24-21(25)12-11-20(22-24)18-7-9-19(10-8-18)26-15-5-14-23-13-4-6-17(23)3/h7-12,16-17H,4-6,13-15H2,1-3H3/t17-/m1/s1.
What are the key properties of 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one?
6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one has a molecular weight of 355.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 53363718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).