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

C31H37Cl2N7O5 — CID 146241243

IUPAC3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C31H37Cl2N7O5/c1-44-31(43)36-17-21-2-5-39(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)37-28(13-22)45-26-18-34-30(35-19-26)40-10-8-38(9-11-40)7-4-29(41)42/h12-16,18-19,21H,2-11,17,20H2,1H3,(H,36,43)(H,41,42)
InChIKeyNKTCQGNRVMEMDD-UHFFFAOYSA-N
MW658.59 g/mol
LogP4.80
Rot. Bonds11

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

3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 146241243) has the molecular formula C31H37Cl2N7O5 and a molecular weight of 658.59 g/mol. Its IUPAC name is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID146241243
Molecular FormulaC31H37Cl2N7O5
Molecular Weight658.59 g/mol
Exact Mass657.22
IUPAC Name3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
SMILESCOC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCC(=O)O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C31H37Cl2N7O5/c1-44-31(43)36-17-21-2-5-39(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)37-28(13-22)45-26-18-34-30(35-19-26)40-10-8-38(9-11-40)7-4-29(41)42/h12-16,18-19,21H,2-11,17,20H2,1H3,(H,36,43)(H,41,42)
InChIKeyNKTCQGNRVMEMDD-UHFFFAOYSA-N
XLogP4.80
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid (CID 146241243) is 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is COC(=O)NCC1CCN(Cc2cc(Oc3cnc(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-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is NKTCQGNRVMEMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2N7O5/c1-44-31(43)36-17-21-2-5-39(6-3-21)20-22-12-27(23-14-24(32)16-25(33)15-23)37-28(13-22)45-26-18-34-30(35-19-26)40-10-8-38(9-11-40)7-4-29(41)42/h12-16,18-19,21H,2-11,17,20H2,1H3,(H,36,43)(H,41,42).
What are the key properties of 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 658.59 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 146241243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).