2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

C23H30N6O4 — CID 122336682

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C23H30N6O4/c30-16-15-26-7-9-27(10-8-26)21-5-6-22(25-24-21)28-11-13-29(14-12-28)23(31)20-17-32-18-3-1-2-4-19(18)33-20/h1-6,20,30H,7-17H2
InChIKeyFUJLRDYJJNHKAF-UHFFFAOYSA-N
MW454.53 g/mol
LogP0.08
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122336682) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID122336682
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1
InChIInChI=1S/C23H30N6O4/c30-16-15-26-7-9-27(10-8-26)21-5-6-22(25-24-21)28-11-13-29(14-12-28)23(31)20-17-32-18-3-1-2-4-19(18)33-20/h1-6,20,30H,7-17H2
InChIKeyFUJLRDYJJNHKAF-UHFFFAOYSA-N
XLogP0.08
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 95368525
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
CID 122347640
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-phenylpropanamide
CID 30101273
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(oxolan-3-yl)methanone
CID 122336726
cyclopentyl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336576
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122341987

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone (CID 122336682) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCN(c2ccc(N3CCN(CCO)CC3)nn2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is FUJLRDYJJNHKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c30-16-15-26-7-9-27(10-8-26)21-5-6-22(25-24-21)28-11-13-29(14-12-28)23(31)20-17-32-18-3-1-2-4-19(18)33-20/h1-6,20,30H,7-17H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 454.53 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122336682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).