ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

C28H32N2O7 — CID 53299956

About ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53299956) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
• PubChem CID: 53299956
• Molecular Formula: C28H32N2O7
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.22
• IUPAC Name: ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
• SMILES: CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2
• InChI: InChI=1S/C28H32N2O7/c1-3-34-27(33)28-11-5-4-6-24(28)30(16-19-8-10-22-23(12-19)36-17-35-22)26(32)20(14-28)13-25(31)29-15-21-9-7-18(2)37-21/h6-10,12,20H,3-5,11,13-17H2,1-2H3,(H,29,31)/t20-,28+/m1/s1
• InChIKey: ZKKQHPSYEFTWHT-NGOKVRLYSA-N
• XLogP: 3.99
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The IUPAC name of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53299956) is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

What is the SMILES notation for ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The canonical SMILES for ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(Cc1ccc3c(c1)OCO3)C(=O)[C@H](CC(=O)NCc1ccc(C)o1)C2.

What is the InChIKey of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The InChIKey is ZKKQHPSYEFTWHT-NGOKVRLYSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-3-34-27(33)28-11-5-4-6-24(28)30(16-19-8-10-22-23(12-19)36-17-35-22)26(32)20(14-28)13-25(31)29-15-21-9-7-18(2)37-21/h6-10,12,20H,3-5,11,13-17H2,1-2H3,(H,29,31)/t20-,28+/m1/s1.

What are the key properties of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 508.57 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53299956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).