methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate

C30H36Cl2N6O3 — CID 146241868

IUPACmethyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3ccc(N4CCN(C)CC4)nn3)c2C)CC1
InChIInChI=1S/C30H36Cl2N6O3/c1-20-23(19-37-8-6-21(7-9-37)14-29(39)40-3)17-26(22-15-24(31)18-25(32)16-22)33-30(20)41-28-5-4-27(34-35-28)38-12-10-36(2)11-13-38/h4-5,15-18,21H,6-14,19H2,1-3H3
InChIKeyRBBHEWHXYQOLNW-UHFFFAOYSA-N
MW599.56 g/mol
LogP5.47
Rot. Bonds8

About methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate

methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate (PubChem CID 146241868) has the molecular formula C30H36Cl2N6O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
PubChem CID146241868
Molecular FormulaC30H36Cl2N6O3
Molecular Weight599.56 g/mol
Exact Mass598.22
IUPAC Namemethyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3ccc(N4CCN(C)CC4)nn3)c2C)CC1
InChIInChI=1S/C30H36Cl2N6O3/c1-20-23(19-37-8-6-21(7-9-37)14-29(39)40-3)17-26(22-15-24(31)18-25(32)16-22)33-30(20)41-28-5-4-27(34-35-28)38-12-10-36(2)11-13-38/h4-5,15-18,21H,6-14,19H2,1-3H3
InChIKeyRBBHEWHXYQOLNW-UHFFFAOYSA-N
XLogP5.47
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate (CID 146241868) is methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(Cc2cc(-c3cc(Cl)cc(Cl)c3)nc(Oc3ccc(N4CCN(C)CC4)nn3)c2C)CC1.
What is the InChIKey of methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?
The InChIKey is RBBHEWHXYQOLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O3/c1-20-23(19-37-8-6-21(7-9-37)14-29(39)40-3)17-26(22-15-24(31)18-25(32)16-22)33-30(20)41-28-5-4-27(34-35-28)38-12-10-36(2)11-13-38/h4-5,15-18,21H,6-14,19H2,1-3H3.
What are the key properties of methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?
methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate has a molecular weight of 599.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[6-(3,5-dichlorophenyl)-3-methyl-2-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 146241868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).