4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide

C30H35N3O4S — CID 164619540

About 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide

4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide (PubChem CID 164619540) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
• PubChem CID: 164619540
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)nc1
• InChI: InChI=1S/C30H35N3O4S/c1-2-38(35,36)28-15-13-25(31-21-28)20-32-30(34)24-10-8-22(9-11-24)16-18-33-17-4-5-23-12-14-27(19-29(23)33)37-26-6-3-7-26/h8-15,19,21,26H,2-7,16-18,20H2,1H3,(H,32,34)
• InChIKey: QKHSCJWOXNAELL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?

The IUPAC name of 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide (CID 164619540) is 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide.

What is the SMILES notation for 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?

The canonical SMILES for 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(CCN3CCCc4ccc(OC5CCC5)cc43)cc2)nc1.

What is the InChIKey of 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?

The InChIKey is QKHSCJWOXNAELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-2-38(35,36)28-15-13-25(31-21-28)20-32-30(34)24-10-8-22(9-11-24)16-18-33-17-4-5-23-12-14-27(19-29(23)33)37-26-6-3-7-26/h8-15,19,21,26H,2-7,16-18,20H2,1H3,(H,32,34).

What are the key properties of 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide?

4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide has a molecular weight of 533.69 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(7-cyclobutyloxy-3,4-dihydro-2H-quinolin-1-yl)ethyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 164619540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).