methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C23H29N5O3 — CID 53170456

IUPACmethyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)c1
InChIInChI=1S/C23H29N5O3/c1-31-23(30)18-6-5-7-19(14-18)26-22(29)17-8-12-28(13-9-17)21-15-20(24-16-25-21)27-10-3-2-4-11-27/h5-7,14-17H,2-4,8-13H2,1H3,(H,26,29)
InChIKeyNAPVGAVAHZJCHU-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.11
Rot. Bonds5

About methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 53170456) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID53170456
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namemethyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)c1
InChIInChI=1S/C23H29N5O3/c1-31-23(30)18-6-5-7-19(14-18)26-22(29)17-8-12-28(13-9-17)21-15-20(24-16-25-21)27-10-3-2-4-11-27/h5-7,14-17H,2-4,8-13H2,1H3,(H,26,29)
InChIKeyNAPVGAVAHZJCHU-UHFFFAOYSA-N
XLogP3.11
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 53170456) is methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCN(c3cc(N4CCCCC4)ncn3)CC2)c1.
What is the InChIKey of methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is NAPVGAVAHZJCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-31-23(30)18-6-5-7-19(14-18)26-22(29)17-8-12-28(13-9-17)21-15-20(24-16-25-21)27-10-3-2-4-11-27/h5-7,14-17H,2-4,8-13H2,1H3,(H,26,29).
What are the key properties of methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 423.52 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(6-piperidin-1-ylpyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 53170456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).