2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid

C33H35N3O6 — CID 69289795

About 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid (PubChem CID 69289795) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
• PubChem CID: 69289795
• Molecular Formula: C33H35N3O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.25
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
• SMILES: O=C(O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cc(OCc3ccccc3)c3ccccc32)CC1
• InChI: InChI=1S/C33H35N3O6/c37-32-21-30(42-23-24-6-2-1-3-7-24)27-8-4-5-9-28(27)35(32)17-16-34-14-12-26(13-15-34)36(33(38)39)22-25-10-11-29-31(20-25)41-19-18-40-29/h1-11,20-21,26H,12-19,22-23H2,(H,38,39)
• InChIKey: ZDYVYCNCKNAQCT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid (CID 69289795) is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid is O=C(O)N(Cc1ccc2c(c1)OCCO2)C1CCN(CCn2c(=O)cc(OCc3ccccc3)c3ccccc32)CC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The InChIKey is ZDYVYCNCKNAQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c37-32-21-30(42-23-24-6-2-1-3-7-24)27-8-4-5-9-28(27)35(32)17-16-34-14-12-26(13-15-34)36(33(38)39)22-25-10-11-29-31(20-25)41-19-18-40-29/h1-11,20-21,26H,12-19,22-23H2,(H,38,39).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 569.66 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 69289795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).