4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one

C22H25Cl3N4O3 — CID 55828998

IUPAC4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one
SMILESCC1CN(C(=O)C2CCN(c3ccc(-n4ncc(Cl)c(Cl)c4=O)cc3Cl)CC2)CC(C)O1
InChIInChI=1S/C22H25Cl3N4O3/c1-13-11-28(12-14(2)32-13)21(30)15-5-7-27(8-6-15)19-4-3-16(9-17(19)23)29-22(31)20(25)18(24)10-26-29/h3-4,9-10,13-15H,5-8,11-12H2,1-2H3
InChIKeyTUGKRFKCPLCQDI-UHFFFAOYSA-N
MW499.83 g/mol
LogP4.04
Rot. Bonds3

About 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one (PubChem CID 55828998) has the molecular formula C22H25Cl3N4O3 and a molecular weight of 499.83 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one
PubChem CID55828998
Molecular FormulaC22H25Cl3N4O3
Molecular Weight499.83 g/mol
Exact Mass498.10
IUPAC Name4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one
SMILESCC1CN(C(=O)C2CCN(c3ccc(-n4ncc(Cl)c(Cl)c4=O)cc3Cl)CC2)CC(C)O1
InChIInChI=1S/C22H25Cl3N4O3/c1-13-11-28(12-14(2)32-13)21(30)15-5-7-27(8-6-15)19-4-3-16(9-17(19)23)29-22(31)20(25)18(24)10-26-29/h3-4,9-10,13-15H,5-8,11-12H2,1-2H3
InChIKeyTUGKRFKCPLCQDI-UHFFFAOYSA-N
XLogP4.04
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.83
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one (CID 55828998) is 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one is CC1CN(C(=O)C2CCN(c3ccc(-n4ncc(Cl)c(Cl)c4=O)cc3Cl)CC2)CC(C)O1.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one?
The InChIKey is TUGKRFKCPLCQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl3N4O3/c1-13-11-28(12-14(2)32-13)21(30)15-5-7-27(8-6-15)19-4-3-16(9-17(19)23)29-22(31)20(25)18(24)10-26-29/h3-4,9-10,13-15H,5-8,11-12H2,1-2H3.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one has a molecular weight of 499.83 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]phenyl]pyridazin-3-one is sourced from PubChem (CID 55828998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).