Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate

C23H29N5O3 — CID 53170457

IUPACmethyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)C1=CC=C(C=C1)NC(=O)C2CCN(CC2)C3=NC=NC(=C3)N4CCCCC4
InChIInChI=1S/C23H29N5O3/c1-31-23(30)18-5-7-19(8-6-18)26-22(29)17-9-13-28(14-10-17)21-15-20(24-16-25-21)27-11-3-2-4-12-27/h5-8,15-17H,2-4,9-14H2,1H3,(H,26,29)
InChIKeyBSKAALAATPBXPS-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.10
Rot. Bonds6

About Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate

Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate (PubChem CID 53170457) has the molecular formula C23H29N5O3 and a molecular weight of 423.50 g/mol. Its IUPAC name is methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound NameMethyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate
PubChem CID53170457
Molecular FormulaC23H29N5O3
Molecular Weight423.50 g/mol
Exact Mass423.23
IUPAC Namemethyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)C1=CC=C(C=C1)NC(=O)C2CCN(CC2)C3=NC=NC(=C3)N4CCCCC4
InChIInChI=1S/C23H29N5O3/c1-31-23(30)18-5-7-19(8-6-18)26-22(29)17-9-13-28(14-10-17)21-15-20(24-16-25-21)27-11-3-2-4-12-27/h5-8,15-17H,2-4,9-14H2,1H3,(H,26,29)
InChIKeyBSKAALAATPBXPS-UHFFFAOYSA-N
XLogP3.10
TPSA87.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity596

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate?
The IUPAC name of Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate (CID 53170457) is methyl 4-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate?
The canonical SMILES for Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate is COC(=O)C1=CC=C(C=C1)NC(=O)C2CCN(CC2)C3=NC=NC(=C3)N4CCCCC4.
What is the InChIKey of Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate?
The InChIKey is BSKAALAATPBXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-31-23(30)18-5-7-19(8-6-18)26-22(29)17-9-13-28(14-10-17)21-15-20(24-16-25-21)27-11-3-2-4-12-27/h5-8,15-17H,2-4,9-14H2,1H3,(H,26,29).
What are the key properties of Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate?
Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate has a molecular weight of 423.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-{1-[6-(piperidin-1-YL)pyrimidin-4-YL]piperidine-4-amido}benzoate is sourced from PubChem (CID 53170457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).