[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate

C30H34N2O6 — CID 3638032

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate (PubChem CID 3638032) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate
• PubChem CID: 3638032
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate
• SMILES: Cc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NC(=O)Nc5ccc6c(c5)OCCO6)(C4)C2)C3)cc1C
• InChI: InChI=1S/C30H34N2O6/c1-18-3-4-22(9-19(18)2)29-12-20-10-21(13-29)15-30(14-20,17-29)27(34)38-16-26(33)32-28(35)31-23-5-6-24-25(11-23)37-8-7-36-24/h3-6,9,11,20-21H,7-8,10,12-17H2,1-2H3,(H2,31,32,33,35)
• InChIKey: ZBHSACAEJILLPB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate?

The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate (CID 3638032) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate.

What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate?

The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate is Cc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NC(=O)Nc5ccc6c(c5)OCCO6)(C4)C2)C3)cc1C.

What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate?

The InChIKey is ZBHSACAEJILLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-18-3-4-22(9-19(18)2)29-12-20-10-21(13-29)15-30(14-20,17-29)27(34)38-16-26(33)32-28(35)31-23-5-6-24-25(11-23)37-8-7-36-24/h3-6,9,11,20-21H,7-8,10,12-17H2,1-2H3,(H2,31,32,33,35).

What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate?

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 3638032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).