butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid

C26H32ClN3O3 — CID 66661044

About butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid

butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid (PubChem CID 66661044) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid.

Molecular Properties

• Compound Name: butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid
• PubChem CID: 66661044
• Molecular Formula: C26H32ClN3O3
• Molecular Weight: 470.01 g/mol
• Exact Mass: 469.21
• IUPAC Name: butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid
• SMILES: CCCCN(C(=O)O)C(CC1CCN(c2ccc3cc(Cl)ccc3n2)CC1C)c1ccoc1
• InChI: InChI=1S/C26H32ClN3O3/c1-3-4-11-30(26(31)32)24(21-10-13-33-17-21)15-19-9-12-29(16-18(19)2)25-8-5-20-14-22(27)6-7-23(20)28-25/h5-8,10,13-14,17-19,24H,3-4,9,11-12,15-16H2,1-2H3,(H,31,32)
• InChIKey: IDLVVFXVZWJXJK-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 69.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.01
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid?

The IUPAC name of butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid (CID 66661044) is butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid.

What is the SMILES notation for butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid?

The canonical SMILES for butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid is CCCCN(C(=O)O)C(CC1CCN(c2ccc3cc(Cl)ccc3n2)CC1C)c1ccoc1.

What is the InChIKey of butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid?

The InChIKey is IDLVVFXVZWJXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-3-4-11-30(26(31)32)24(21-10-13-33-17-21)15-19-9-12-29(16-18(19)2)25-8-5-20-14-22(27)6-7-23(20)28-25/h5-8,10,13-14,17-19,24H,3-4,9,11-12,15-16H2,1-2H3,(H,31,32).

What are the key properties of butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid?

butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid has a molecular weight of 470.01 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[2-[1-(6-chloroquinolin-2-yl)-3-methylpiperidin-4-yl]-1-(furan-3-yl)ethyl]carbamic acid is sourced from PubChem (CID 66661044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).