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

C29H40N2O7 — CID 53299957

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

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53299957) has the molecular formula C29H40N2O7 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-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-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
• PubChem CID: 53299957
• Molecular Formula: C29H40N2O7
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.28
• IUPAC Name: ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
• SMILES: CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C29H40N2O7/c1-3-5-14-35-15-8-13-30-26(32)17-22-18-29(28(34)36-4-2)12-7-6-9-25(29)31(27(22)33)19-21-10-11-23-24(16-21)38-20-37-23/h9-11,16,22H,3-8,12-15,17-20H2,1-2H3,(H,30,32)/t22-,29+/m1/s1
• InChIKey: PQKABJFRCXCBKX-MNNSJKJDSA-N
• XLogP: 4.09
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-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-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53299957) is ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-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-(3-butoxypropylamino)-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-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCCCOCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc3c(c2)OCO3)C1=O.

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

The InChIKey is PQKABJFRCXCBKX-MNNSJKJDSA-N. The full InChI is InChI=1S/C29H40N2O7/c1-3-5-14-35-15-8-13-30-26(32)17-22-18-29(28(34)36-4-2)12-7-6-9-25(29)31(27(22)33)19-21-10-11-23-24(16-21)38-20-37-23/h9-11,16,22H,3-8,12-15,17-20H2,1-2H3,(H,30,32)/t22-,29+/m1/s1.

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

ethyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 4.09, 13 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-(3-butoxypropylamino)-2-oxoethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53299957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).