ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate

C26H31N3O4 — CID 162652703

IUPACethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C26H31N3O4/c1-5-32-26(30)20-17-27-24-19(9-8-12-23(24)31-4)25(20)29-15-13-28(14-16-29)21-10-6-7-11-22(21)33-18(2)3/h6-12,17-18H,5,13-16H2,1-4H3
InChIKeyHAVAKPPMNZJDSY-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.53
Rot. Bonds7

About ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 162652703) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID162652703
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC(C)C)CC1
InChIInChI=1S/C26H31N3O4/c1-5-32-26(30)20-17-27-24-19(9-8-12-23(24)31-4)25(20)29-15-13-28(14-16-29)21-10-6-7-11-22(21)33-18(2)3/h6-12,17-18H,5,13-16H2,1-4H3
InChIKeyHAVAKPPMNZJDSY-UHFFFAOYSA-N
XLogP4.53
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate (CID 162652703) is ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC(C)C)CC1.
What is the InChIKey of ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is HAVAKPPMNZJDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-5-32-26(30)20-17-27-24-19(9-8-12-23(24)31-4)25(20)29-15-13-28(14-16-29)21-10-6-7-11-22(21)33-18(2)3/h6-12,17-18H,5,13-16H2,1-4H3.
What are the key properties of ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 162652703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).