2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid

C26H35N3O6S — CID 20877682

About 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid

2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid (PubChem CID 20877682) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
• PubChem CID: 20877682
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
• SMILES: CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1
• InChI: InChI=1S/C26H35N3O6S/c1-2-35-16-6-13-27-25(30)18-11-14-29(15-12-18)36(33,34)19-9-10-23-21(17-19)24(26(31)32)20-7-4-3-5-8-22(20)28-23/h9-10,17-18H,2-8,11-16H2,1H3,(H,27,30)(H,31,32)
• InChIKey: FOCPFKRHRANARN-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 125.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?

The IUPAC name of 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid (CID 20877682) is 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid.

What is the SMILES notation for 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?

The canonical SMILES for 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid is CCOCCCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1.

What is the InChIKey of 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?

The InChIKey is FOCPFKRHRANARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-2-35-16-6-13-27-25(30)18-11-14-29(15-12-18)36(33,34)19-9-10-23-21(17-19)24(26(31)32)20-7-4-3-5-8-22(20)28-23/h9-10,17-18H,2-8,11-16H2,1H3,(H,27,30)(H,31,32).

What are the key properties of 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid?

2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid has a molecular weight of 517.65 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid is sourced from PubChem (CID 20877682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).