methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate

C36H51Cl2N5O3 — CID 176957164

IUPACmethyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate
SMILESCNC(=O)NCC1CCN(Cc2cc(CN3CCC(C4CCN(CCC(=O)OC)CC4)CC3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C36H51Cl2N5O3/c1-39-36(45)40-23-26-3-10-42(11-4-26)24-27-17-28(19-31(18-27)32-20-33(37)22-34(38)21-32)25-43-14-7-30(8-15-43)29-5-12-41(13-6-29)16-9-35(44)46-2/h17-22,26,29-30H,3-16,23-25H2,1-2H3,(H2,39,40,45)
InChIKeyCNDSLBJIIKFQTF-UHFFFAOYSA-N
MW672.74 g/mol
LogP6.29
Rot. Bonds11

About methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate

methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate (PubChem CID 176957164) has the molecular formula C36H51Cl2N5O3 and a molecular weight of 672.74 g/mol. Its IUPAC name is methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate
PubChem CID176957164
Molecular FormulaC36H51Cl2N5O3
Molecular Weight672.74 g/mol
Exact Mass671.34
IUPAC Namemethyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate
SMILESCNC(=O)NCC1CCN(Cc2cc(CN3CCC(C4CCN(CCC(=O)OC)CC4)CC3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C36H51Cl2N5O3/c1-39-36(45)40-23-26-3-10-42(11-4-26)24-27-17-28(19-31(18-27)32-20-33(37)22-34(38)21-32)25-43-14-7-30(8-15-43)29-5-12-41(13-6-29)16-9-35(44)46-2/h17-22,26,29-30H,3-16,23-25H2,1-2H3,(H2,39,40,45)
InChIKeyCNDSLBJIIKFQTF-UHFFFAOYSA-N
XLogP6.29
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate with MolForge

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Related Compounds

2-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]acetamide
CID 176957106
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
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-[[(3S)-1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-3-ethylurea
CID 95226697
1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
CID 153361801
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
N-[[1-[[3-(3,5-dichlorophenyl)-5-(4-nitrophenoxy)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146244971
3-[4-[5-[3-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-5-(3,5-dichlorophenyl)phenoxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241968
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
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
N-[[1-[[3-(5-aminopyrimidin-2-yl)oxy-5-(3,5-dichlorophenyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241822
N-[[1-[[3-(3,5-dichlorophenyl)-5-[(4-piperazin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 176957107

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate (CID 176957164) is methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate is CNC(=O)NCC1CCN(Cc2cc(CN3CCC(C4CCN(CCC(=O)OC)CC4)CC3)cc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate?
The InChIKey is CNDSLBJIIKFQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51Cl2N5O3/c1-39-36(45)40-23-26-3-10-42(11-4-26)24-27-17-28(19-31(18-27)32-20-33(37)22-34(38)21-32)25-43-14-7-30(8-15-43)29-5-12-41(13-6-29)16-9-35(44)46-2/h17-22,26,29-30H,3-16,23-25H2,1-2H3,(H2,39,40,45).
What are the key properties of methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate?
methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate has a molecular weight of 672.74 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 176957164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).