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

C25H29N3O2 — CID 53363720

IUPAC2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C25H29N3O2/c1-20-7-5-16-27(20)17-6-18-30-23-12-10-22(11-13-23)24-14-15-25(29)28(26-24)19-21-8-3-2-4-9-21/h2-4,8-15,20H,5-7,16-19H2,1H3/t20-/m1/s1
InChIKeyRHWZUOYNWFIKDR-HXUWFJFHSA-N
MW403.53 g/mol
LogP4.21
Rot. Bonds8

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

2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one (PubChem CID 53363720) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
PubChem CID53363720
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIInChI=1S/C25H29N3O2/c1-20-7-5-16-27(20)17-6-18-30-23-12-10-22(11-13-23)24-14-15-25(29)28(26-24)19-21-8-3-2-4-9-21/h2-4,8-15,20H,5-7,16-19H2,1H3/t20-/m1/s1
InChIKeyRHWZUOYNWFIKDR-HXUWFJFHSA-N
XLogP4.21
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.21
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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Related Compounds

2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-phenylpyridazin-3-one
CID 67010937
4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 59651910
3-chloro-6-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]pyridazine
CID 143841531
5-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 56663350
2-ethyl-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 68715359
3-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 24995991
3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-thiophen-2-ylpyridazine
CID 66630475
5-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-propan-2-ylpyridazin-3-one
CID 67010533
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094
3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-pyridin-2-yl-4,5-dihydro-1H-pyridazin-6-one
CID 67009766
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The IUPAC name of 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one (CID 53363720) is 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The canonical SMILES for 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one is C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The InChIKey is RHWZUOYNWFIKDR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-20-7-5-16-27(20)17-6-18-30-23-12-10-22(11-13-23)24-14-15-25(29)28(26-24)19-21-8-3-2-4-9-21/h2-4,8-15,20H,5-7,16-19H2,1H3/t20-/m1/s1.
What are the key properties of 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one has a molecular weight of 403.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one is sourced from PubChem (CID 53363720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).