methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate

C22H22N2O4 — CID 134016262

IUPACmethyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2c3c(nc4ccccc24)CCC3)oc1C
InChIInChI=1S/C22H22N2O4/c1-13-17(22(26)27-3)11-14(28-13)12-24(2)21(25)20-15-7-4-5-9-18(15)23-19-10-6-8-16(19)20/h4-5,7,9,11H,6,8,10,12H2,1-3H3
InChIKeyXHTISQCRPHMUHU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.68
Rot. Bonds4

About methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 134016262) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
PubChem CID134016262
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)C(=O)c2c3c(nc4ccccc24)CCC3)oc1C
InChIInChI=1S/C22H22N2O4/c1-13-17(22(26)27-3)11-14(28-13)12-24(2)21(25)20-15-7-4-5-9-18(15)23-19-10-6-8-16(19)20/h4-5,7,9,11H,6,8,10,12H2,1-3H3
InChIKeyXHTISQCRPHMUHU-UHFFFAOYSA-N
XLogP3.68
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate (CID 134016262) is methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)C(=O)c2c3c(nc4ccccc24)CCC3)oc1C.
What is the InChIKey of methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is XHTISQCRPHMUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-17(22(26)27-3)11-14(28-13)12-24(2)21(25)20-15-7-4-5-9-18(15)23-19-10-6-8-16(19)20/h4-5,7,9,11H,6,8,10,12H2,1-3H3.
What are the key properties of methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2,3-dihydro-1H-cyclopenta[b]quinoline-9-carbonyl(methyl)amino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 134016262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).