3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide

C26H37N5O3S — CID 54139917

About 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide

3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide (PubChem CID 54139917) has the molecular formula C26H37N5O3S and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide
• PubChem CID: 54139917
• Molecular Formula: C26H37N5O3S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.26
• IUPAC Name: 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide
• SMILES: CC1CCN(C(=O)[C@H](CCCNc2ccccn2)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1
• InChI: InChI=1S/C26H37N5O3S/c1-19-11-15-31(16-12-19)26(32)22(8-6-14-28-24-10-3-4-13-27-24)30-35(33,34)23-9-5-7-21-17-20(2)18-29-25(21)23/h3-5,7,9-10,13,19-20,22,29-30H,6,8,11-12,14-18H2,1-2H3,(H,27,28)/t20?,22-/m0/s1
• InChIKey: OAJITWZOIRLMMF-IAXKEJLGSA-N
• XLogP: 3.48
• TPSA: 103.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
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 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide?

The IUPAC name of 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide (CID 54139917) is 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide.

What is the SMILES notation for 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide?

The canonical SMILES for 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide is CC1CCN(C(=O)[C@H](CCCNc2ccccn2)NS(=O)(=O)c2cccc3c2NCC(C)C3)CC1.

What is the InChIKey of 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide?

The InChIKey is OAJITWZOIRLMMF-IAXKEJLGSA-N. The full InChI is InChI=1S/C26H37N5O3S/c1-19-11-15-31(16-12-19)26(32)22(8-6-14-28-24-10-3-4-13-27-24)30-35(33,34)23-9-5-7-21-17-20(2)18-29-25(21)23/h3-5,7,9-10,13,19-20,22,29-30H,6,8,11-12,14-18H2,1-2H3,(H,27,28)/t20?,22-/m0/s1.

What are the key properties of 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide?

3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide has a molecular weight of 499.68 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxo-5-(pyridin-2-ylamino)pentan-2-yl]-1,2,3,4-tetrahydroquinoline-8-sulfonamide is sourced from PubChem (CID 54139917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).