methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate

C20H22N4O2 — CID 19419794

IUPACmethyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)c2ccc(-c3ccc(C#N)cc3)nn2)CC1
InChIInChI=1S/C20H22N4O2/c1-24(17-9-7-16(8-10-17)20(25)26-2)19-12-11-18(22-23-19)15-5-3-14(13-21)4-6-15/h3-6,11-12,16-17H,7-10H2,1-2H3
InChIKeyOLIOSLAPZXCHNP-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.18
Rot. Bonds4

About methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate

methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate (PubChem CID 19419794) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate
PubChem CID19419794
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namemethyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)c2ccc(-c3ccc(C#N)cc3)nn2)CC1
InChIInChI=1S/C20H22N4O2/c1-24(17-9-7-16(8-10-17)20(25)26-2)19-12-11-18(22-23-19)15-5-3-14(13-21)4-6-15/h3-6,11-12,16-17H,7-10H2,1-2H3
InChIKeyOLIOSLAPZXCHNP-UHFFFAOYSA-N
XLogP3.18
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate (CID 19419794) is methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C)c2ccc(-c3ccc(C#N)cc3)nn2)CC1.
What is the InChIKey of methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate?
The InChIKey is OLIOSLAPZXCHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-24(17-9-7-16(8-10-17)20(25)26-2)19-12-11-18(22-23-19)15-5-3-14(13-21)4-6-15/h3-6,11-12,16-17H,7-10H2,1-2H3.
What are the key properties of methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate?
methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(4-cyanophenyl)pyridazin-3-yl]-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19419794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).