methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate

C26H24ClN5O4 — CID 56960633

IUPACmethyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C(=O)N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1
InChIInChI=1S/C26H24ClN5O4/c1-36-26(35)17-4-2-16(3-5-17)23(33)25(34)32-12-10-31(11-13-32)22-9-6-18(15-28-22)24-29-20-8-7-19(27)14-21(20)30-24/h2-9,14-15,23,33H,10-13H2,1H3,(H,29,30)
InChIKeyVNLNDTVRMNKQQU-UHFFFAOYSA-N
MW505.96 g/mol
LogP3.45
Rot. Bonds5

About methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate

methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate (PubChem CID 56960633) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate
PubChem CID56960633
Molecular FormulaC26H24ClN5O4
Molecular Weight505.96 g/mol
Exact Mass505.15
IUPAC Namemethyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C(=O)N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1
InChIInChI=1S/C26H24ClN5O4/c1-36-26(35)17-4-2-16(3-5-17)23(33)25(34)32-12-10-31(11-13-32)22-9-6-18(15-28-22)24-29-20-8-7-19(27)14-21(20)30-24/h2-9,14-15,23,33H,10-13H2,1H3,(H,29,30)
InChIKeyVNLNDTVRMNKQQU-UHFFFAOYSA-N
XLogP3.45
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate (CID 56960633) is methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate is COC(=O)c1ccc(C(O)C(=O)N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1.
What is the InChIKey of methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate?
The InChIKey is VNLNDTVRMNKQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-36-26(35)17-4-2-16(3-5-17)23(33)25(34)32-12-10-31(11-13-32)22-9-6-18(15-28-22)24-29-20-8-7-19(27)14-21(20)30-24/h2-9,14-15,23,33H,10-13H2,1H3,(H,29,30).
What are the key properties of methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate?
methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate has a molecular weight of 505.96 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-1-hydroxy-2-oxoethyl]benzoate is sourced from PubChem (CID 56960633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).