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

C32H39Cl2N7O4 — CID 146241105

IUPAC3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O4/c1-35-32(44)37-19-22-4-7-40(8-5-22)21-23-14-28(24-16-25(33)18-26(34)17-24)38-30(15-23)45-27-2-3-29(36-20-27)41-12-10-39(11-13-41)9-6-31(42)43/h2-3,14-18,20,22H,4-13,19,21H2,1H3,(H,42,43)(H2,35,37,44)
InChIKeyXHGOUJUCYUYWRN-UHFFFAOYSA-N
MW656.62 g/mol
LogP4.98
Rot. Bonds11

About 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

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 (PubChem CID 146241105) has the molecular formula C32H39Cl2N7O4 and a molecular weight of 656.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
PubChem CID146241105
Molecular FormulaC32H39Cl2N7O4
Molecular Weight656.62 g/mol
Exact Mass655.24
IUPAC Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
SMILESCNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H39Cl2N7O4/c1-35-32(44)37-19-22-4-7-40(8-5-22)21-23-14-28(24-16-25(33)18-26(34)17-24)38-30(15-23)45-27-2-3-29(36-20-27)41-12-10-39(11-13-41)9-6-31(42)43/h2-3,14-18,20,22H,4-13,19,21H2,1H3,(H,42,43)(H2,35,37,44)
InChIKeyXHGOUJUCYUYWRN-UHFFFAOYSA-N
XLogP4.98
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.62
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3-bromo-5-fluorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241079
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-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]-N-methylmethanamine;formamide
CID 153361660
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is XHGOUJUCYUYWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O4/c1-35-32(44)37-19-22-4-7-40(8-5-22)21-23-14-28(24-16-25(33)18-26(34)17-24)38-30(15-23)45-27-2-3-29(36-20-27)41-12-10-39(11-13-41)9-6-31(42)43/h2-3,14-18,20,22H,4-13,19,21H2,1H3,(H,42,43)(H2,35,37,44).
What are the key properties of 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?
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 has a molecular weight of 656.62 g/mol, XLogP of 4.98, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146241105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).