ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate

C27H26N4O2 — CID 73347280

IUPACethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C27H26N4O2/c1-2-33-27(32)20-10-12-21(13-11-20)30-15-17-31(18-16-30)26-19-25(24-9-5-6-14-28-24)29-23-8-4-3-7-22(23)26/h3-14,19H,2,15-18H2,1H3
InChIKeyYTKOBAQQHKWHKR-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.80
Rot. Bonds5

About ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate

ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate (PubChem CID 73347280) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate
PubChem CID73347280
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Nameethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C27H26N4O2/c1-2-33-27(32)20-10-12-21(13-11-20)30-15-17-31(18-16-30)26-19-25(24-9-5-6-14-28-24)29-23-8-4-3-7-22(23)26/h3-14,19H,2,15-18H2,1H3
InChIKeyYTKOBAQQHKWHKR-UHFFFAOYSA-N
XLogP4.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate (CID 73347280) is ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(c3cc(-c4ccccn4)nc4ccccc34)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate?
The InChIKey is YTKOBAQQHKWHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-2-33-27(32)20-10-12-21(13-11-20)30-15-17-31(18-16-30)26-19-25(24-9-5-6-14-28-24)29-23-8-4-3-7-22(23)26/h3-14,19H,2,15-18H2,1H3.
What are the key properties of ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate?
ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate has a molecular weight of 438.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-pyridin-2-ylquinolin-4-yl)piperazin-1-yl]benzoate is sourced from PubChem (CID 73347280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).