2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid

C33H35N3O5 — CID 67538950

About 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid (PubChem CID 67538950) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
• PubChem CID: 67538950
• Molecular Formula: C33H35N3O5
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.26
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
• SMILES: Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)O)CC2)c2cc(-c3ccccc3)ccc12
• InChI: InChI=1S/C33H35N3O5/c1-23-19-32(37)35(29-21-26(8-9-28(23)29)25-5-3-2-4-6-25)16-15-34-13-11-27(12-14-34)36(33(38)39)22-24-7-10-30-31(20-24)41-18-17-40-30/h2-10,19-21,27H,11-18,22H2,1H3,(H,38,39)
• InChIKey: VKQJTSIOEHIWDV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid (CID 67538950) is 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid is Cc1cc(=O)n(CCN2CCC(N(Cc3ccc4c(c3)OCCO4)C(=O)O)CC2)c2cc(-c3ccccc3)ccc12.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

The InChIKey is VKQJTSIOEHIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-23-19-32(37)35(29-21-26(8-9-28(23)29)25-5-3-2-4-6-25)16-15-34-13-11-27(12-14-34)36(33(38)39)22-24-7-10-30-31(20-24)41-18-17-40-30/h2-10,19-21,27H,11-18,22H2,1H3,(H,38,39).

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?

2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 553.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[1-[2-(4-methyl-2-oxo-7-phenylquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 67538950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).