ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate

C34H43Cl2N7O4 — CID 146241241

IUPACethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(=O)NC)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C34H43Cl2N7O4/c1-3-46-33(44)8-11-41-12-14-43(15-13-41)31-5-4-29(22-38-31)47-32-17-25(16-30(40-32)26-18-27(35)20-28(36)19-26)23-42-9-6-24(7-10-42)21-39-34(45)37-2/h4-5,16-20,22,24H,3,6-15,21,23H2,1-2H3,(H2,37,39,45)
InChIKeyDLQATNIFHKVNHF-UHFFFAOYSA-N
MW684.67 g/mol
LogP5.46
Rot. Bonds12

About ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate (PubChem CID 146241241) has the molecular formula C34H43Cl2N7O4 and a molecular weight of 684.67 g/mol. Its IUPAC name is ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
PubChem CID146241241
Molecular FormulaC34H43Cl2N7O4
Molecular Weight684.67 g/mol
Exact Mass683.28
IUPAC Nameethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(=O)NC)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C34H43Cl2N7O4/c1-3-46-33(44)8-11-41-12-14-43(15-13-41)31-5-4-29(22-38-31)47-32-17-25(16-30(40-32)26-18-27(35)20-28(36)19-26)23-42-9-6-24(7-10-42)21-39-34(45)37-2/h4-5,16-20,22,24H,3,6-15,21,23H2,1-2H3,(H2,37,39,45)
InChIKeyDLQATNIFHKVNHF-UHFFFAOYSA-N
XLogP5.46
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241105
1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
CID 153361751
ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-(sulfamoylmethyl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
CID 146241343
1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
CID 146241345
ethyl 3-[3-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propanoate
CID 146241530
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
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241322
2-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 146241476
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241423
1-[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]-N-methylmethanamine;formamide
CID 153361660
3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 166583757
[1-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl] carbamate
CID 175108291

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate (CID 146241241) is ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(=O)NC)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.
What is the InChIKey of ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate?
The InChIKey is DLQATNIFHKVNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl2N7O4/c1-3-46-33(44)8-11-41-12-14-43(15-13-41)31-5-4-29(22-38-31)47-32-17-25(16-30(40-32)26-18-27(35)20-28(36)19-26)23-42-9-6-24(7-10-42)21-39-34(45)37-2/h4-5,16-20,22,24H,3,6-15,21,23H2,1-2H3,(H2,37,39,45).
What are the key properties of ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate?
ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate has a molecular weight of 684.67 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 146241241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).