3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

C22H29N3O2 — CID 67010532

IUPAC3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCC1CCCN1CCCOc1cccc(-c2nn(C)c(=O)c3c2CCC3)c1
InChIInChI=1S/C22H29N3O2/c1-16-7-5-12-25(16)13-6-14-27-18-9-3-8-17(15-18)21-19-10-4-11-20(19)22(26)24(2)23-21/h3,8-9,15-16H,4-7,10-14H2,1-2H3
InChIKeyCYMMIBYZLYQCNI-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.19
Rot. Bonds6

About 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one

3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 67010532) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID67010532
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESCC1CCCN1CCCOc1cccc(-c2nn(C)c(=O)c3c2CCC3)c1
InChIInChI=1S/C22H29N3O2/c1-16-7-5-12-25(16)13-6-14-27-18-9-3-8-17(15-18)21-19-10-4-11-20(19)22(26)24(2)23-21/h3,8-9,15-16H,4-7,10-14H2,1-2H3
InChIKeyCYMMIBYZLYQCNI-UHFFFAOYSA-N
XLogP3.19
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.19
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

4-benzyl-2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 59651910
2-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]pyrrolidine
CID 91223187
4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine
CID 74940813
3-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 24995991
2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-phenylpyridazin-3-one
CID 67010937
8-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5,6-dihydro-3H-benzo[f]cinnolin-2-one
CID 24994745
5-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 56663350
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094
2-ethyl-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
CID 68715359
5-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-propan-2-ylpyridazin-3-one
CID 67010533
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 67010532) is 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is CC1CCCN1CCCOc1cccc(-c2nn(C)c(=O)c3c2CCC3)c1.
What is the InChIKey of 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is CYMMIBYZLYQCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16-7-5-12-25(16)13-6-14-27-18-9-3-8-17(15-18)21-19-10-4-11-20(19)22(26)24(2)23-21/h3,8-9,15-16H,4-7,10-14H2,1-2H3.
What are the key properties of 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one has a molecular weight of 367.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 67010532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).