[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C25H24N2O5 — CID 2121176

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H24N2O5/c28-23(26-13-16-10-11-21-22(12-16)32-15-31-21)14-30-25(29)24-17-6-2-1-3-8-19(17)27-20-9-5-4-7-18(20)24/h4-5,7,9-12H,1-3,6,8,13-15H2,(H,26,28)
InChIKeyGEMUQRGRXILOHI-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.71
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 2121176) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID2121176
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C25H24N2O5/c28-23(26-13-16-10-11-21-22(12-16)32-15-31-21)14-30-25(29)24-17-6-2-1-3-8-19(17)27-20-9-5-4-7-18(20)24/h4-5,7,9-12H,1-3,6,8,13-15H2,(H,26,28)
InChIKeyGEMUQRGRXILOHI-UHFFFAOYSA-N
XLogP3.71
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 2121176) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is GEMUQRGRXILOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c28-23(26-13-16-10-11-21-22(12-16)32-15-31-21)14-30-25(29)24-17-6-2-1-3-8-19(17)27-20-9-5-4-7-18(20)24/h4-5,7,9-12H,1-3,6,8,13-15H2,(H,26,28).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 2121176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).