[2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid

C29H36N4O5 — CID 67538996

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

[2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (PubChem CID 67538996) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is [2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
• PubChem CID: 67538996
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: [2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
• SMILES: CC(C)(C)C1CC(N(Cc2ccc3c(c2)OCCO3)C(=O)O)CCN1CCn1c(=O)cnc2ccccc21
• InChI: InChI=1S/C29H36N4O5/c1-29(2,3)26-17-21(33(28(35)36)19-20-8-9-24-25(16-20)38-15-14-37-24)10-11-31(26)12-13-32-23-7-5-4-6-22(23)30-18-27(32)34/h4-9,16,18,21,26H,10-15,17,19H2,1-3H3,(H,35,36)
• InChIKey: ADWJBAIVSICVGL-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (CID 67538996) is [2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.

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

The canonical SMILES for [2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid is CC(C)(C)C1CC(N(Cc2ccc3c(c2)OCCO3)C(=O)O)CCN1CCn1c(=O)cnc2ccccc21.

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

The InChIKey is ADWJBAIVSICVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-29(2,3)26-17-21(33(28(35)36)19-20-8-9-24-25(16-20)38-15-14-37-24)10-11-31(26)12-13-32-23-7-5-4-6-22(23)30-18-27(32)34/h4-9,16,18,21,26H,10-15,17,19H2,1-3H3,(H,35,36).

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

[2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid has a molecular weight of 520.63 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-1-[2-(2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid is sourced from PubChem (CID 67538996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).