6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one

C24H32N4O2 — CID 89136341

IUPAC6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one
SMILESC=C(/C=C\C(=C/C)OCCCN1CCC[C@H]1C)C1=NN(c2ccccn2)C(=O)CC1
InChIInChI=1S/C24H32N4O2/c1-4-21(30-18-8-17-27-16-7-9-20(27)3)12-11-19(2)22-13-14-24(29)28(26-22)23-10-5-6-15-25-23/h4-6,10-12,15,20H,2,7-9,13-14,16-18H2,1,3H3/b12-11-,21-4+/t20-/m1/s1
InChIKeyMCLBVWLKJLZRBZ-JSZJUNLDSA-N
MW408.55 g/mol
LogP4.47
Rot. Bonds9

About 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one

6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one (PubChem CID 89136341) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one
PubChem CID89136341
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one
SMILESC=C(/C=C\C(=C/C)OCCCN1CCC[C@H]1C)C1=NN(c2ccccn2)C(=O)CC1
InChIInChI=1S/C24H32N4O2/c1-4-21(30-18-8-17-27-16-7-9-20(27)3)12-11-19(2)22-13-14-24(29)28(26-22)23-10-5-6-15-25-23/h4-6,10-12,15,20H,2,7-9,13-14,16-18H2,1,3H3/b12-11-,21-4+/t20-/m1/s1
InChIKeyMCLBVWLKJLZRBZ-JSZJUNLDSA-N
XLogP4.47
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one with MolForge

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Related Compounds

6-oxo-1-pyridin-2-yl-4,5-dihydropyridazine-3-carboxylic acid
CID 3707613
4-ethyl-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-pyridin-2-ylpyridazin-3-one
CID 69026453
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094
ethyl 4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-4-oxo-3-pyridin-2-ylbutanoate
CID 68712964
[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanamine
CID 54882055
3-(2-methylpiperidin-1-yl)propyl 2-phenoxyacetate;hydrochloride
CID 138401109
3-(2-methylpiperidin-1-yl)propyl 2-hydroxybenzoate;hydrochloride
CID 3051416
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5-pyridin-2-yl-4,5-dihydro-1H-pyridazin-6-one
CID 67009766
1-[2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]pyrrolidin-2-one;hydrochloride
CID 66847587
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
CID 138401149

Frequently Asked Questions

What is the IUPAC name of 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one (CID 89136341) is 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one is C=C(/C=C\C(=C/C)OCCCN1CCC[C@H]1C)C1=NN(c2ccccn2)C(=O)CC1.
What is the InChIKey of 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one?
The InChIKey is MCLBVWLKJLZRBZ-JSZJUNLDSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-4-21(30-18-8-17-27-16-7-9-20(27)3)12-11-19(2)22-13-14-24(29)28(26-22)23-10-5-6-15-25-23/h4-6,10-12,15,20H,2,7-9,13-14,16-18H2,1,3H3/b12-11-,21-4+/t20-/m1/s1.
What are the key properties of 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one?
6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one has a molecular weight of 408.55 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3Z,5E)-5-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]hepta-1,3,5-trien-2-yl]-2-pyridin-2-yl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 89136341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).