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

C37H43N3O6 — CID 67539948

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

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid (PubChem CID 67539948) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
• PubChem CID: 67539948
• Molecular Formula: C37H43N3O6
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.32
• IUPAC Name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
• SMILES: CC(C)(C)C(c1ccc2c(c1)OCCO2)N(C(=O)O)C1CCN(CCn2c(=O)cc(OCc3ccccc3)c3ccccc32)CC1
• InChI: InChI=1S/C37H43N3O6/c1-37(2,3)35(27-13-14-31-33(23-27)45-22-21-44-31)40(36(42)43)28-15-17-38(18-16-28)19-20-39-30-12-8-7-11-29(30)32(24-34(39)41)46-25-26-9-5-4-6-10-26/h4-14,23-24,28,35H,15-22,25H2,1-3H3,(H,42,43)
• InChIKey: AAMRTGUSHBLMDE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid (CID 67539948) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

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

The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid is CC(C)(C)C(c1ccc2c(c1)OCCO2)N(C(=O)O)C1CCN(CCn2c(=O)cc(OCc3ccccc3)c3ccccc32)CC1.

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

The InChIKey is AAMRTGUSHBLMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-37(2,3)35(27-13-14-31-33(23-27)45-22-21-44-31)40(36(42)43)28-15-17-38(18-16-28)19-20-39-30-12-8-7-11-29(30)32(24-34(39)41)46-25-26-9-5-4-6-10-26/h4-14,23-24,28,35H,15-22,25H2,1-3H3,(H,42,43).

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

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 625.77 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropyl]-[1-[2-(2-oxo-4-phenylmethoxyquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 67539948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).