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Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate

C32H39Cl2N7O4 — CID 175110242

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate
SMILESCCOC(=O)NN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C32H39Cl2N7O4/c1-3-44-32(43)38-41-12-10-40(11-13-41)30-5-4-28(20-36-30)45-31-15-24(14-29(37-31)25-16-26(33)18-27(34)17-25)21-39-8-6-23(7-9-39)19-35-22(2)42/h4-5,14-18,20,23H,3,6-13,19,21H2,1-2H3,(H,35,42)(H,38,43)
InChIKeyLMEYJFLVLPKJIB-UHFFFAOYSA-N
MW656.62 g/mol
LogP5.37
Rot. Bonds10

About Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate

Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate (PubChem CID 175110242) has the molecular formula C32H39Cl2N7O4 and a molecular weight of 656.62 g/mol. Its IUPAC name is ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate.

Molecular Properties

Compound NameEthyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate
PubChem CID175110242
Molecular FormulaC32H39Cl2N7O4
Molecular Weight656.62 g/mol
Exact Mass655.24
IUPAC Nameethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate
SMILESCCOC(=O)NN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C32H39Cl2N7O4/c1-3-44-32(43)38-41-12-10-40(11-13-41)30-5-4-28(20-36-30)45-31-15-24(14-29(37-31)25-16-26(33)18-27(34)17-25)21-39-8-6-23(7-9-39)19-35-22(2)42/h4-5,14-18,20,23H,3,6-13,19,21H2,1-2H3,(H,35,42)(H,38,43)
InChIKeyLMEYJFLVLPKJIB-UHFFFAOYSA-N
XLogP5.37
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.62
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate?
The IUPAC name of Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate (CID 175110242) is ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate.
What is the SMILES notation for Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate?
The canonical SMILES for Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate is CCOC(=O)NN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.
What is the InChIKey of Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate?
The InChIKey is LMEYJFLVLPKJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O4/c1-3-44-32(43)38-41-12-10-40(11-13-41)30-5-4-28(20-36-30)45-31-15-24(14-29(37-31)25-16-26(33)18-27(34)17-25)21-39-8-6-23(7-9-39)19-35-22(2)42/h4-5,14-18,20,23H,3,6-13,19,21H2,1-2H3,(H,35,42)(H,38,43).
What are the key properties of Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate?
Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate has a molecular weight of 656.62 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl N-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]carbamate is sourced from PubChem (CID 175110242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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