2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine

C49H69N5O5 — CID 158682094

IUPAC2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine
SMILESCOCCN1C=CC(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)=CN1.c1ccc(C2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)nc1
InChIInChI=1S/C26H39N3O3.C23H30N2O2/c1-30-20-16-29-15-9-23(22-27-29)21-26(10-18-31-19-11-26)24-5-7-25(8-6-24)32-17-4-14-28-12-2-3-13-28;1-2-13-24-22(6-1)23(11-18-26-19-12-23)20-7-9-21(10-8-20)27-17-5-16-25-14-3-4-15-25/h5-9,15,22,27H,2-4,10-14,16-21H2,1H3;1-2,6-10,13H,3-5,11-12,14-19H2
InChIKeyIFGLKFSOPIQWKN-UHFFFAOYSA-N
MW808.12 g/mol
LogP7.90
Rot. Bonds18

About 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine

2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine (PubChem CID 158682094) has the molecular formula C49H69N5O5 and a molecular weight of 808.12 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine.

Molecular Properties

Compound Name2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine
PubChem CID158682094
Molecular FormulaC49H69N5O5
Molecular Weight808.12 g/mol
Exact Mass807.53
IUPAC Name2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine
SMILESCOCCN1C=CC(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)=CN1.c1ccc(C2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)nc1
InChIInChI=1S/C26H39N3O3.C23H30N2O2/c1-30-20-16-29-15-9-23(22-27-29)21-26(10-18-31-19-11-26)24-5-7-25(8-6-24)32-17-4-14-28-12-2-3-13-28;1-2-13-24-22(6-1)23(11-18-26-19-12-23)20-7-9-21(10-8-20)27-17-5-16-25-14-3-4-15-25/h5-9,15,22,27H,2-4,10-14,16-21H2,1H3;1-2,6-10,13H,3-5,11-12,14-19H2
InChIKeyIFGLKFSOPIQWKN-UHFFFAOYSA-N
XLogP7.90
TPSA80.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.12
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-Methoxyphenyl)-2-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
CID 10386162
N,N-diethyl-2-[4-[(Z)-2-[5-(4-methoxyphenyl)-2-pyridinyl]ethenyl]phenoxy]ethanamine
CID 122184567
N,N-diethyl-2-[4-[(E)-2-[5-(4-methoxyphenyl)-2-pyridinyl]ethenyl]phenoxy]ethanamine
CID 122184568
N,N-diethyl-2-[4-[2-[5-(4-methoxyphenyl)-2-pyridinyl]ethyl]phenoxy]ethanamine
CID 122184569
2-[[3-fluoro-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
CID 126961680
2-[[4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
CID 126961681
2-[[3-methyl-4-[(E)-2-[5-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]pyrazolidin-3-yl]ethenyl]phenoxy]methyl]pyridine
CID 126961685
3-[(4-Methoxyphenyl)-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyridine
CID 16124746
2-[Bis[4-[(1-benzyltriazol-4-yl)methoxy]phenyl]methyl]pyridine
CID 172458100
2-[Bis[4-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methoxy]phenyl]methyl]pyridine
CID 172462787
1-[2-[4-[6-[(Z)-2-fluoro-4-phenylbut-2-enyl]-3-pyridinyl]phenoxy]ethyl]-4-methylpiperazine
CID 25176733
4-[2-[4-[6-[(Z)-2-fluoro-4-phenylbut-2-enyl]-3-pyridinyl]phenoxy]ethyl]morpholine
CID 57737721

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine?
The IUPAC name of 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine (CID 158682094) is 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine.
What is the SMILES notation for 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine?
The canonical SMILES for 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine is COCCN1C=CC(CC2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)=CN1.c1ccc(C2(c3ccc(OCCCN4CCCC4)cc3)CCOCC2)nc1.
What is the InChIKey of 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine?
The InChIKey is IFGLKFSOPIQWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3.C23H30N2O2/c1-30-20-16-29-15-9-23(22-27-29)21-26(10-18-31-19-11-26)24-5-7-25(8-6-24)32-17-4-14-28-12-2-3-13-28;1-2-13-24-22(6-1)23(11-18-26-19-12-23)20-7-9-21(10-8-20)27-17-5-16-25-14-3-4-15-25/h5-9,15,22,27H,2-4,10-14,16-21H2,1H3;1-2,6-10,13H,3-5,11-12,14-19H2.
What are the key properties of 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine?
2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine has a molecular weight of 808.12 g/mol, XLogP of 7.90, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-5-[[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]methyl]-1H-pyridazine;2-[4-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxan-4-yl]pyridine is sourced from PubChem (CID 158682094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).