5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one

C21H29N3O4 — CID 59652019

IUPAC5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
SMILESCOCn1ncc(OC)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c1=O
InChIInChI=1S/C21H29N3O4/c1-16-6-4-11-23(16)12-5-13-28-18-9-7-17(8-10-18)20-19(27-3)14-22-24(15-26-2)21(20)25/h7-10,14,16H,4-6,11-13,15H2,1-3H3/t16-/m1/s1
InChIKeySOFLHSZGYGTBLR-MRXNPFEDSA-N
MW387.48 g/mol
LogP2.78
Rot. Bonds9

About 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one

5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one (PubChem CID 59652019) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
PubChem CID59652019
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one
SMILESCOCn1ncc(OC)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c1=O
InChIInChI=1S/C21H29N3O4/c1-16-6-4-11-23(16)12-5-13-28-18-9-7-17(8-10-18)20-19(27-3)14-22-24(15-26-2)21(20)25/h7-10,14,16H,4-6,11-13,15H2,1-3H3/t16-/m1/s1
InChIKeySOFLHSZGYGTBLR-MRXNPFEDSA-N
XLogP2.78
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The IUPAC name of 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one (CID 59652019) is 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one.
What is the SMILES notation for 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The canonical SMILES for 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one is COCn1ncc(OC)c(-c2ccc(OCCCN3CCC[C@H]3C)cc2)c1=O.
What is the InChIKey of 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
The InChIKey is SOFLHSZGYGTBLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-16-6-4-11-23(16)12-5-13-28-18-9-7-17(8-10-18)20-19(27-3)14-22-24(15-26-2)21(20)25/h7-10,14,16H,4-6,11-13,15H2,1-3H3/t16-/m1/s1.
What are the key properties of 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one?
5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one has a molecular weight of 387.48 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(methoxymethyl)-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyridazin-3-one is sourced from PubChem (CID 59652019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).