tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate

C22H30N4O4 — CID 175378044

IUPACtert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate
SMILESCCOC(=O)C1CNCCN1C(N)c1ccc2cccc(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C22H30N4O4/c1-5-29-21(28)17-13-24-11-12-26(17)19(23)16-10-9-14-7-6-8-15(18(14)25-16)20(27)30-22(2,3)4/h6-10,17,19,24H,5,11-13,23H2,1-4H3
InChIKeyCJCYAABIMPYFTQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate

tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate (PubChem CID 175378044) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate
PubChem CID175378044
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Nametert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate
SMILESCCOC(=O)C1CNCCN1C(N)c1ccc2cccc(C(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C22H30N4O4/c1-5-29-21(28)17-13-24-11-12-26(17)19(23)16-10-9-14-7-6-8-15(18(14)25-16)20(27)30-22(2,3)4/h6-10,17,19,24H,5,11-13,23H2,1-4H3
InChIKeyCJCYAABIMPYFTQ-UHFFFAOYSA-N
XLogP1.98
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-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 tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate?
The IUPAC name of tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate (CID 175378044) is tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate?
The canonical SMILES for tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate is CCOC(=O)C1CNCCN1C(N)c1ccc2cccc(C(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate?
The InChIKey is CJCYAABIMPYFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-5-29-21(28)17-13-24-11-12-26(17)19(23)16-10-9-14-7-6-8-15(18(14)25-16)20(27)30-22(2,3)4/h6-10,17,19,24H,5,11-13,23H2,1-4H3.
What are the key properties of tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate?
tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[amino-(2-ethoxycarbonylpiperazin-1-yl)methyl]quinoline-8-carboxylate is sourced from PubChem (CID 175378044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).