2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate

C25H40N4O6S — CID 70087742

About 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate

2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate (PubChem CID 70087742) has the molecular formula C25H40N4O6S and a molecular weight of 524.68 g/mol. Its IUPAC name is 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
• PubChem CID: 70087742
• Molecular Formula: C25H40N4O6S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.27
• IUPAC Name: 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate
• SMILES: CC(=O)OCCC1CCN(C(=O)C(COCCCN)NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1
• InChI: InChI=1S/C25H40N4O6S/c1-18-15-21-5-3-6-23(24(21)27-16-18)36(32,33)28-22(17-34-13-4-10-26)25(31)29-11-7-20(8-12-29)9-14-35-19(2)30/h3,5-6,18,20,22,27-28H,4,7-17,26H2,1-2H3/t18-,22?/m0/s1
• InChIKey: CHLGKVJNLAYCIX-HXBUSHRASA-N
• XLogP: 1.49
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?

The IUPAC name of 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate (CID 70087742) is 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate.

What is the SMILES notation for 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?

The canonical SMILES for 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate is CC(=O)OCCC1CCN(C(=O)C(COCCCN)NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)CC1.

What is the InChIKey of 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?

The InChIKey is CHLGKVJNLAYCIX-HXBUSHRASA-N. The full InChI is InChI=1S/C25H40N4O6S/c1-18-15-21-5-3-6-23(24(21)27-16-18)36(32,33)28-22(17-34-13-4-10-26)25(31)29-11-7-20(8-12-29)9-14-35-19(2)30/h3,5-6,18,20,22,27-28H,4,7-17,26H2,1-2H3/t18-,22?/m0/s1.

What are the key properties of 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate?

2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate has a molecular weight of 524.68 g/mol, XLogP of 1.49, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-(3-aminopropoxy)-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]propanoyl]piperidin-4-yl]ethyl acetate is sourced from PubChem (CID 70087742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).