3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine

C23H32N4O3 — CID 161054106

IUPAC3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine
SMILESCOc1cnc(Cc2cc(CCC3COC3)cnn2)cc1OCCCN1CCCC1
InChIInChI=1S/C23H32N4O3/c1-28-23-15-24-20(13-22(23)30-10-4-9-27-7-2-3-8-27)12-21-11-18(14-25-26-21)5-6-19-16-29-17-19/h11,13-15,19H,2-10,12,16-17H2,1H3
InChIKeyUCNBYAKQMCHZLP-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.91
Rot. Bonds11

About 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine

3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine (PubChem CID 161054106) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine.

Molecular Properties

Compound Name3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine
PubChem CID161054106
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine
SMILESCOc1cnc(Cc2cc(CCC3COC3)cnn2)cc1OCCCN1CCCC1
InChIInChI=1S/C23H32N4O3/c1-28-23-15-24-20(13-22(23)30-10-4-9-27-7-2-3-8-27)12-21-11-18(14-25-26-21)5-6-19-16-29-17-19/h11,13-15,19H,2-10,12,16-17H2,1H3
InChIKeyUCNBYAKQMCHZLP-UHFFFAOYSA-N
XLogP2.91
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.91
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 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine?
The IUPAC name of 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine (CID 161054106) is 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine.
What is the SMILES notation for 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine?
The canonical SMILES for 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine is COc1cnc(Cc2cc(CCC3COC3)cnn2)cc1OCCCN1CCCC1.
What is the InChIKey of 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine?
The InChIKey is UCNBYAKQMCHZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-28-23-15-24-20(13-22(23)30-10-4-9-27-7-2-3-8-27)12-21-11-18(14-25-26-21)5-6-19-16-29-17-19/h11,13-15,19H,2-10,12,16-17H2,1H3.
What are the key properties of 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine?
3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine has a molecular weight of 412.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)-2-pyridinyl]methyl]-5-[2-(oxetan-3-yl)ethyl]pyridazine is sourced from PubChem (CID 161054106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).