3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine

C27H39N3O3 — CID 67375119

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine
SMILESCCCCc1nnc(OCC2CCNCC2OC)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H39N3O3/c1-3-4-10-25-24(20-11-13-23(14-12-20)33-22-8-6-5-7-9-22)17-27(30-29-25)32-19-21-15-16-28-18-26(21)31-2/h11-14,17,21-22,26,28H,3-10,15-16,18-19H2,1-2H3
InChIKeyGSPDVDXOROZOIM-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.20
Rot. Bonds10

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine (PubChem CID 67375119) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine
PubChem CID67375119
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine
SMILESCCCCc1nnc(OCC2CCNCC2OC)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H39N3O3/c1-3-4-10-25-24(20-11-13-23(14-12-20)33-22-8-6-5-7-9-22)17-27(30-29-25)32-19-21-15-16-28-18-26(21)31-2/h11-14,17,21-22,26,28H,3-10,15-16,18-19H2,1-2H3
InChIKeyGSPDVDXOROZOIM-UHFFFAOYSA-N
XLogP5.20
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine (CID 67375119) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine is CCCCc1nnc(OCC2CCNCC2OC)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine?
The InChIKey is GSPDVDXOROZOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-3-4-10-25-24(20-11-13-23(14-12-20)33-22-8-6-5-7-9-22)17-27(30-29-25)32-19-21-15-16-28-18-26(21)31-2/h11-14,17,21-22,26,28H,3-10,15-16,18-19H2,1-2H3.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine has a molecular weight of 453.63 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine is sourced from PubChem (CID 67375119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).