ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

C25H25ClN6O2 — CID 142549174

IUPACethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(Cl)c(-c4nc5ccccc5n4C)n3)CC2)nc1
InChIInChI=1S/C25H25ClN6O2/c1-3-34-25(33)17-8-10-21(27-16-17)31-12-14-32(15-13-31)22-11-9-18(26)23(29-22)24-28-19-6-4-5-7-20(19)30(24)2/h4-11,16H,3,12-15H2,1-2H3
InChIKeyIINZXBXJYLXMQO-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.19
Rot. Bonds5

About ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate

ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 142549174) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID142549174
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Nameethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(Cl)c(-c4nc5ccccc5n4C)n3)CC2)nc1
InChIInChI=1S/C25H25ClN6O2/c1-3-34-25(33)17-8-10-21(27-16-17)31-12-14-32(15-13-31)22-11-9-18(26)23(29-22)24-28-19-6-4-5-7-20(19)30(24)2/h4-11,16H,3,12-15H2,1-2H3
InChIKeyIINZXBXJYLXMQO-UHFFFAOYSA-N
XLogP4.19
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate (CID 142549174) is ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1ccc(N2CCN(c3ccc(Cl)c(-c4nc5ccccc5n4C)n3)CC2)nc1.
What is the InChIKey of ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is IINZXBXJYLXMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-3-34-25(33)17-8-10-21(27-16-17)31-12-14-32(15-13-31)22-11-9-18(26)23(29-22)24-28-19-6-4-5-7-20(19)30(24)2/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate?
ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 476.97 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[5-chloro-6-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 142549174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).