methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate

C29H35Cl2N3O3 — CID 71072053

IUPACmethyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)C(Cc1cccc(C#N)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1
InChIInChI=1S/C29H35Cl2N3O3/c1-20-27(7-6-25(30)28(20)31)37-24-10-12-33(13-11-24)19-21-8-14-34(15-9-21)26(29(35)36-2)17-22-4-3-5-23(16-22)18-32/h3-7,16,21,24,26H,8-15,17,19H2,1-2H3
InChIKeyKWKYMMSTRJMAQP-UHFFFAOYSA-N
MW544.52 g/mol
LogP5.51
Rot. Bonds8

About methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate

methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate (PubChem CID 71072053) has the molecular formula C29H35Cl2N3O3 and a molecular weight of 544.52 g/mol. Its IUPAC name is methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
PubChem CID71072053
Molecular FormulaC29H35Cl2N3O3
Molecular Weight544.52 g/mol
Exact Mass543.21
IUPAC Namemethyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
SMILESCOC(=O)C(Cc1cccc(C#N)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1
InChIInChI=1S/C29H35Cl2N3O3/c1-20-27(7-6-25(30)28(20)31)37-24-10-12-33(13-11-24)19-21-8-14-34(15-9-21)26(29(35)36-2)17-22-4-3-5-23(16-22)18-32/h3-7,16,21,24,26H,8-15,17,19H2,1-2H3
InChIKeyKWKYMMSTRJMAQP-UHFFFAOYSA-N
XLogP5.51
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
CID 71072067
(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 71072060
2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 66615700
(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 66615672
benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
CID 87075453
4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 141166993
2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68931692
methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
CID 87762824
2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68930022
methyl (2S)-3-cyclopentyl-2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
CID 11992184
benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
CID 86622716
2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 69348039

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate (CID 71072053) is methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate is COC(=O)C(Cc1cccc(C#N)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3C)CC2)CC1.
What is the InChIKey of methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate?
The InChIKey is KWKYMMSTRJMAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O3/c1-20-27(7-6-25(30)28(20)31)37-24-10-12-33(13-11-24)19-21-8-14-34(15-9-21)26(29(35)36-2)17-22-4-3-5-23(16-22)18-32/h3-7,16,21,24,26H,8-15,17,19H2,1-2H3.
What are the key properties of methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate?
methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate has a molecular weight of 544.52 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 71072053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).