methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

C34H36N2O6 — CID 53383938

About methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate

methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (PubChem CID 53383938) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
• PubChem CID: 53383938
• Molecular Formula: C34H36N2O6
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.26
• IUPAC Name: methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
• SMILES: COC(=O)[C@@]12C[C@@H](CC(=O)NCc3cccc4ccccc34)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2
• InChI: InChI=1S/C34H36N2O6/c1-33(2)14-13-29-34(20-33,32(39)40-3)17-25(31(38)36(29)19-22-11-12-27-28(15-22)42-21-41-27)16-30(37)35-18-24-9-6-8-23-7-4-5-10-26(23)24/h4-13,15,25H,14,16-21H2,1-3H3,(H,35,37)/t25-,34-/m1/s1
• InChIKey: FVXSQJKITVIEIY-QCBOHVIISA-N
• XLogP: 5.49
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The IUPAC name of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate (CID 53383938) is methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate.

What is the SMILES notation for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The canonical SMILES for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is COC(=O)[C@@]12C[C@@H](CC(=O)NCc3cccc4ccccc34)C(=O)N(Cc3ccc4c(c3)OCO4)C1=CCC(C)(C)C2.

What is the InChIKey of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

The InChIKey is FVXSQJKITVIEIY-QCBOHVIISA-N. The full InChI is InChI=1S/C34H36N2O6/c1-33(2)14-13-29-34(20-33,32(39)40-3)17-25(31(38)36(29)19-22-11-12-27-28(15-22)42-21-41-27)16-30(37)35-18-24-9-6-8-23-7-4-5-10-26(23)24/h4-13,15,25H,14,16-21H2,1-3H3,(H,35,37)/t25-,34-/m1/s1.

What are the key properties of methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate?

methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate has a molecular weight of 568.67 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4aR)-1-(1,3-benzodioxol-5-ylmethyl)-6,6-dimethyl-3-[2-(naphthalen-1-ylmethylamino)-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate is sourced from PubChem (CID 53383938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).