[1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid

C30H38N4O5 — CID 67538949

About [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid

[1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (PubChem CID 67538949) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.

Molecular Properties

• Compound Name: [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid
• PubChem CID: 67538949
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-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)ccc2c(N)cccc21
• InChI: InChI=1S/C30H38N4O5/c1-30(2,3)27-18-21(34(29(36)37)19-20-7-9-25-26(17-20)39-16-15-38-25)11-12-32(27)13-14-33-24-6-4-5-23(31)22(24)8-10-28(33)35/h4-10,17,21,27H,11-16,18-19,31H2,1-3H3,(H,36,37)
• InChIKey: ZKQJLCQGEPSUFW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?

The IUPAC name of [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid (CID 67538949) is [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid.

What is the SMILES notation for [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?

The canonical SMILES for [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-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)ccc2c(N)cccc21.

What is the InChIKey of [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?

The InChIKey is ZKQJLCQGEPSUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-30(2,3)27-18-21(34(29(36)37)19-20-7-9-25-26(17-20)39-16-15-38-25)11-12-32(27)13-14-33-24-6-4-5-23(31)22(24)8-10-28(33)35/h4-10,17,21,27H,11-16,18-19,31H2,1-3H3,(H,36,37).

What are the key properties of [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid?

[1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid has a molecular weight of 534.66 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(5-amino-2-oxoquinolin-1-yl)ethyl]-2-tert-butylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamic acid is sourced from PubChem (CID 67538949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).