methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate

C23H35N5O4 — CID 45199256

IUPACmethyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)COc1ccc(N2CCN(C3CCCCC3)CC2)nn1
InChIInChI=1S/C23H35N5O4/c1-31-23(30)19-9-5-6-12-28(19)22(29)17-32-21-11-10-20(24-25-21)27-15-13-26(14-16-27)18-7-3-2-4-8-18/h10-11,18-19H,2-9,12-17H2,1H3
InChIKeyYOFPTOGSWMQKAV-UHFFFAOYSA-N
MW445.56 g/mol
LogP1.86
Rot. Bonds6

About methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate

methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate (PubChem CID 45199256) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate
PubChem CID45199256
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Namemethyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)COc1ccc(N2CCN(C3CCCCC3)CC2)nn1
InChIInChI=1S/C23H35N5O4/c1-31-23(30)19-9-5-6-12-28(19)22(29)17-32-21-11-10-20(24-25-21)27-15-13-26(14-16-27)18-7-3-2-4-8-18/h10-11,18-19H,2-9,12-17H2,1H3
InChIKeyYOFPTOGSWMQKAV-UHFFFAOYSA-N
XLogP1.86
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate (CID 45199256) is methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)COc1ccc(N2CCN(C3CCCCC3)CC2)nn1.
What is the InChIKey of methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate?
The InChIKey is YOFPTOGSWMQKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-31-23(30)19-9-5-6-12-28(19)22(29)17-32-21-11-10-20(24-25-21)27-15-13-26(14-16-27)18-7-3-2-4-8-18/h10-11,18-19H,2-9,12-17H2,1H3.
What are the key properties of methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate?
methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[6-(4-cyclohexylpiperazin-1-yl)pyridazin-3-yl]oxyacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 45199256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).