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

C22H29N3O2 — CID 54753626

IUPAC3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1
InChIInChI=1S/C22H29N3O2/c1-16-6-4-13-25(16)14-5-15-27-18-11-9-17(10-12-18)21-19-7-3-8-20(19)22(26)24(2)23-21/h9-12,16H,3-8,13-15H2,1-2H3/t16-/m1/s1
InChIKeyCWDYYODRDVPEOW-MRXNPFEDSA-N
MW367.49 g/mol
LogP3.19
Rot. Bonds6

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

3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (PubChem CID 54753626) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.

Molecular Properties

Compound Name3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
PubChem CID54753626
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
SMILESC[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1
InChIInChI=1S/C22H29N3O2/c1-16-6-4-13-25(16)14-5-15-27-18-11-9-17(10-12-18)21-19-7-3-8-20(19)22(26)24(2)23-21/h9-12,16H,3-8,13-15H2,1-2H3/t16-/m1/s1
InChIKeyCWDYYODRDVPEOW-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The IUPAC name of 3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one (CID 54753626) is 3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one.
What is the SMILES notation for 3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The canonical SMILES for 3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is C[C@@H]1CCCN1CCCOc1ccc(-c2nn(C)c(=O)c3c2CCC3)cc1.
What is the InChIKey of 3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
The InChIKey is CWDYYODRDVPEOW-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16-6-4-13-25(16)14-5-15-27-18-11-9-17(10-12-18)21-19-7-3-8-20(19)22(26)24(2)23-21/h9-12,16H,3-8,13-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-methyl-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one?
3-methyl-1-[4-[3-[(2R)-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-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one is sourced from PubChem (CID 54753626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).