5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one

C20H29N3O2 — CID 56835090

IUPAC5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIInChI=1S/C20H29N3O2/c1-15-6-4-11-23(15)12-5-13-25-17-9-7-16(8-10-17)18-14-20(2,3)19(24)22-21-18/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyYPQYVVMLRSSTFW-OAHLLOKOSA-N
MW343.47 g/mol
LogP3.19
Rot. Bonds6

About 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one

5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one (PubChem CID 56835090) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one
PubChem CID56835090
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1
InChIInChI=1S/C20H29N3O2/c1-15-6-4-11-23(15)12-5-13-25-17-9-7-16(8-10-17)18-14-20(2,3)19(24)22-21-18/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyYPQYVVMLRSSTFW-OAHLLOKOSA-N
XLogP3.19
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Irdabisant
CID 25070031
3(2H)-Pyridazinone, 4,5-dihydro-6-(4-propoxyphenyl)-
CID 217732
Irdabisant Hydrochloride
CID 53363810
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 23725172
3-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
CID 24993178
6-{4-[3-((R)-2-Methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one
CID 24994127
4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 53363442
3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753626
3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753627
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 56658547
(4R)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57396087
4-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 57397654

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one?
The IUPAC name of 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one (CID 56835090) is 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one.
What is the SMILES notation for 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one?
The canonical SMILES for 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one is C[C@@H]1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1.
What is the InChIKey of 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one?
The InChIKey is YPQYVVMLRSSTFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15-6-4-11-23(15)12-5-13-25-17-9-7-16(8-10-17)18-14-20(2,3)19(24)22-21-18/h7-10,15H,4-6,11-14H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one?
5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one has a molecular weight of 343.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one is sourced from PubChem (CID 56835090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).