ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate

C27H27N5O2 — CID 27158353

IUPACethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(c3ncccn3)CC2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H27N5O2/c1-2-34-26(33)25-23(19-31-15-17-32(18-16-31)27-28-13-8-14-29-27)30-22-12-7-6-11-21(22)24(25)20-9-4-3-5-10-20/h3-14H,2,15-19H2,1H3
InChIKeyHNVUORRSMBQAOR-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.19
Rot. Bonds6

About ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate

ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate (PubChem CID 27158353) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate
PubChem CID27158353
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Nameethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCN(c3ncccn3)CC2)nc2ccccc2c1-c1ccccc1
InChIInChI=1S/C27H27N5O2/c1-2-34-26(33)25-23(19-31-15-17-32(18-16-31)27-28-13-8-14-29-27)30-22-12-7-6-11-21(22)24(25)20-9-4-3-5-10-20/h3-14H,2,15-19H2,1H3
InChIKeyHNVUORRSMBQAOR-UHFFFAOYSA-N
XLogP4.19
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate (CID 27158353) is ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate is CCOC(=O)c1c(CN2CCN(c3ncccn3)CC2)nc2ccccc2c1-c1ccccc1.
What is the InChIKey of ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate?
The InChIKey is HNVUORRSMBQAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-2-34-26(33)25-23(19-31-15-17-32(18-16-31)27-28-13-8-14-29-27)30-22-12-7-6-11-21(22)24(25)20-9-4-3-5-10-20/h3-14H,2,15-19H2,1H3.
What are the key properties of ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate?
ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 27158353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).