methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate

C24H26ClN5O3 — CID 10790428

IUPACmethyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIInChI=1S/C24H26ClN5O3/c1-33-24(32)20-7-6-18(14-21(20)25)23(31)29-12-8-17(9-13-29)15-26-16-19-4-2-5-22(28-19)30-11-3-10-27-30/h2-7,10-11,14,17,26H,8-9,12-13,15-16H2,1H3
InChIKeyRTKCIBKXVXSEEU-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.35
Rot. Bonds7

About methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate

methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate (PubChem CID 10790428) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate
PubChem CID10790428
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Namemethyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl
InChIInChI=1S/C24H26ClN5O3/c1-33-24(32)20-7-6-18(14-21(20)25)23(31)29-12-8-17(9-13-29)15-26-16-19-4-2-5-22(28-19)30-11-3-10-27-30/h2-7,10-11,14,17,26H,8-9,12-13,15-16H2,1H3
InChIKeyRTKCIBKXVXSEEU-UHFFFAOYSA-N
XLogP3.35
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate 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 methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate (CID 10790428) is methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(CNCc3cccc(-n4cccn4)n3)CC2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate?
The InChIKey is RTKCIBKXVXSEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-33-24(32)20-7-6-18(14-21(20)25)23(31)29-12-8-17(9-13-29)15-26-16-19-4-2-5-22(28-19)30-11-3-10-27-30/h2-7,10-11,14,17,26H,8-9,12-13,15-16H2,1H3.
What are the key properties of methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate?
methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate has a molecular weight of 467.96 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 10790428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).