methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate

C23H24N4O3 — CID 11647095

IUPACmethyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(Cc3cnc4ccccc4c3)CC2)cc1
InChIInChI=1S/C23H24N4O3/c1-30-22(28)18-6-8-20(9-7-18)25-23(29)27-12-10-26(11-13-27)16-17-14-19-4-2-3-5-21(19)24-15-17/h2-9,14-15H,10-13,16H2,1H3,(H,25,29)
InChIKeyWJKQZPMIPHVIIH-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.37
Rot. Bonds4

About methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 11647095) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID11647095
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Namemethyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(Cc3cnc4ccccc4c3)CC2)cc1
InChIInChI=1S/C23H24N4O3/c1-30-22(28)18-6-8-20(9-7-18)25-23(29)27-12-10-26(11-13-27)16-17-14-19-4-2-3-5-21(19)24-15-17/h2-9,14-15H,10-13,16H2,1H3,(H,25,29)
InChIKeyWJKQZPMIPHVIIH-UHFFFAOYSA-N
XLogP3.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate (CID 11647095) is methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(Cc3cnc4ccccc4c3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is WJKQZPMIPHVIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-30-22(28)18-6-8-20(9-7-18)25-23(29)27-12-10-26(11-13-27)16-17-14-19-4-2-3-5-21(19)24-15-17/h2-9,14-15H,10-13,16H2,1H3,(H,25,29).
What are the key properties of methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 404.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(quinolin-3-ylmethyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 11647095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).