6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide

C28H40N4O3 — CID 58438430

IUPAC6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide
SMILESCCCCc1nnc(C(=O)NCC2CN(C)CCC2O)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C28H40N4O3/c1-3-4-10-25-24(20-11-13-23(14-12-20)35-22-8-6-5-7-9-22)17-26(31-30-25)28(34)29-18-21-19-32(2)16-15-27(21)33/h11-14,17,21-22,27,33H,3-10,15-16,18-19H2,1-2H3,(H,29,34)
InChIKeyKJLDSDMJXFTYIX-UHFFFAOYSA-N
MW480.65 g/mol
LogP4.24
Rot. Bonds9

About 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide

6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide (PubChem CID 58438430) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide
PubChem CID58438430
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC Name6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide
SMILESCCCCc1nnc(C(=O)NCC2CN(C)CCC2O)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C28H40N4O3/c1-3-4-10-25-24(20-11-13-23(14-12-20)35-22-8-6-5-7-9-22)17-26(31-30-25)28(34)29-18-21-19-32(2)16-15-27(21)33/h11-14,17,21-22,27,33H,3-10,15-16,18-19H2,1-2H3,(H,29,34)
InChIKeyKJLDSDMJXFTYIX-UHFFFAOYSA-N
XLogP4.24
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide?
The IUPAC name of 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide (CID 58438430) is 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide is CCCCc1nnc(C(=O)NCC2CN(C)CCC2O)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide?
The InChIKey is KJLDSDMJXFTYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-3-4-10-25-24(20-11-13-23(14-12-20)35-22-8-6-5-7-9-22)17-26(31-30-25)28(34)29-18-21-19-32(2)16-15-27(21)33/h11-14,17,21-22,27,33H,3-10,15-16,18-19H2,1-2H3,(H,29,34).
What are the key properties of 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide?
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide has a molecular weight of 480.65 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-hydroxy-1-methylpiperidin-3-yl)methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 58438430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).