ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate

C24H27N3O4 — CID 600177

IUPACethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)c(=O)n2ccccc12
InChIInChI=1S/C24H27N3O4/c1-2-31-24(30)19-16-20(23(29)27-11-7-6-10-21(19)27)22(28)17-25-12-14-26(15-13-25)18-8-4-3-5-9-18/h3-11,16,22,28H,2,12-15,17H2,1H3
InChIKeyRXVHGVVKOHSQDM-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.33
Rot. Bonds6

About ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate

ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate (PubChem CID 600177) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate
PubChem CID600177
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Nameethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)c(=O)n2ccccc12
InChIInChI=1S/C24H27N3O4/c1-2-31-24(30)19-16-20(23(29)27-11-7-6-10-21(19)27)22(28)17-25-12-14-26(15-13-25)18-8-4-3-5-9-18/h3-11,16,22,28H,2,12-15,17H2,1H3
InChIKeyRXVHGVVKOHSQDM-UHFFFAOYSA-N
XLogP2.33
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate?
The IUPAC name of ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate (CID 600177) is ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate is CCOC(=O)c1cc(C(O)CN2CCN(c3ccccc3)CC2)c(=O)n2ccccc12.
What is the InChIKey of ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate?
The InChIKey is RXVHGVVKOHSQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-31-24(30)19-16-20(23(29)27-11-7-6-10-21(19)27)22(28)17-25-12-14-26(15-13-25)18-8-4-3-5-9-18/h3-11,16,22,28H,2,12-15,17H2,1H3.
What are the key properties of ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate?
ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate has a molecular weight of 421.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-hydroxy-2-(4-phenylpiperazin-1-yl)ethyl]-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 600177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).