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

C34H42Cl2N6O4 — CID 146241424

IUPAC2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid
SMILESCCC(CN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1)C(=O)O
InChIInChI=1S/C34H42Cl2N6O4/c1-3-26(34(44)45)22-41-10-12-42(13-11-41)32-5-4-30(20-38-32)46-33-15-25(14-31(39-33)27-16-28(35)18-29(36)17-27)21-40-8-6-24(7-9-40)19-37-23(2)43/h4-5,14-18,20,24,26H,3,6-13,19,21-22H2,1-2H3,(H,37,43)(H,44,45)
InChIKeyUNIDEGTZLGHJTK-UHFFFAOYSA-N
MW669.65 g/mol
LogP5.82
Rot. Bonds12

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

2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid (PubChem CID 146241424) has the molecular formula C34H42Cl2N6O4 and a molecular weight of 669.65 g/mol. Its IUPAC name is 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid
PubChem CID146241424
Molecular FormulaC34H42Cl2N6O4
Molecular Weight669.65 g/mol
Exact Mass668.26
IUPAC Name2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid
SMILESCCC(CN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1)C(=O)O
InChIInChI=1S/C34H42Cl2N6O4/c1-3-26(34(44)45)22-41-10-12-42(13-11-41)32-5-4-30(20-38-32)46-33-15-25(14-31(39-33)27-16-28(35)18-29(36)17-27)21-40-8-6-24(7-9-40)19-37-23(2)43/h4-5,14-18,20,24,26H,3,6-13,19,21-22H2,1-2H3,(H,37,43)(H,44,45)
InChIKeyUNIDEGTZLGHJTK-UHFFFAOYSA-N
XLogP5.82
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid (CID 146241424) is 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid is CCC(CN1CCN(c2ccc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid?
The InChIKey is UNIDEGTZLGHJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42Cl2N6O4/c1-3-26(34(44)45)22-41-10-12-42(13-11-41)32-5-4-30(20-38-32)46-33-15-25(14-31(39-33)27-16-28(35)18-29(36)17-27)21-40-8-6-24(7-9-40)19-37-23(2)43/h4-5,14-18,20,24,26H,3,6-13,19,21-22H2,1-2H3,(H,37,43)(H,44,45).
What are the key properties of 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid?
2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid has a molecular weight of 669.65 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 146241424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).