methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate

C27H28ClN5O2 — CID 69092664

IUPACmethyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1
InChIInChI=1S/C27H28ClN5O2/c1-27(2,26(34)35-3)19-5-8-21(9-6-19)32-12-14-33(15-13-32)24-11-4-18(17-29-24)25-30-22-10-7-20(28)16-23(22)31-25/h4-11,16-17H,12-15H2,1-3H3,(H,30,31)
InChIKeyLTJPLUJCMQBAMD-UHFFFAOYSA-N
MW490.01 g/mol
LogP5.06
Rot. Bonds5

About methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate

methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate (PubChem CID 69092664) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate
PubChem CID69092664
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Namemethyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1
InChIInChI=1S/C27H28ClN5O2/c1-27(2,26(34)35-3)19-5-8-21(9-6-19)32-12-14-33(15-13-32)24-11-4-18(17-29-24)25-30-22-10-7-20(28)16-23(22)31-25/h4-11,16-17H,12-15H2,1-3H3,(H,30,31)
InChIKeyLTJPLUJCMQBAMD-UHFFFAOYSA-N
XLogP5.06
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.01
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate (CID 69092664) is methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(N2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate?
The InChIKey is LTJPLUJCMQBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-27(2,26(34)35-3)19-5-8-21(9-6-19)32-12-14-33(15-13-32)24-11-4-18(17-29-24)25-30-22-10-7-20(28)16-23(22)31-25/h4-11,16-17H,12-15H2,1-3H3,(H,30,31).
What are the key properties of methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate?
methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate has a molecular weight of 490.01 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 69092664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).