ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate

C21H26ClN3O4 — CID 21101814

IUPACethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C21H26ClN3O4/c1-5-28-19(26)17-13-18(15-7-6-14(22)12-16(15)23-17)24-8-10-25(11-9-24)20(27)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyBNBXXHFKYZIRSU-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.12
Rot. Bonds3

About ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate

ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate (PubChem CID 21101814) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate
PubChem CID21101814
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Nameethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1
InChIInChI=1S/C21H26ClN3O4/c1-5-28-19(26)17-13-18(15-7-6-14(22)12-16(15)23-17)24-8-10-25(11-9-24)20(27)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyBNBXXHFKYZIRSU-UHFFFAOYSA-N
XLogP4.12
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate (CID 21101814) is ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate is CCOC(=O)c1cc(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2n1.
What is the InChIKey of ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate?
The InChIKey is BNBXXHFKYZIRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-5-28-19(26)17-13-18(15-7-6-14(22)12-16(15)23-17)24-8-10-25(11-9-24)20(27)29-21(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate?
ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-2-carboxylate is sourced from PubChem (CID 21101814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).