3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

C32H36N6O6S — CID 22269101

About 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22269101) has the molecular formula C32H36N6O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
• PubChem CID: 22269101
• Molecular Formula: C32H36N6O6S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.24
• IUPAC Name: 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
• SMILES: CCCc1cc(N2CCC(NCC(O)c3ccc(C(=O)NCc4cccc([N+](=O)[O-])c4)cc3)CC2)nc2sc(C(=O)O)c(N)c12
• InChI: InChI=1S/C32H36N6O6S/c1-2-4-22-16-26(36-31-27(22)28(33)29(45-31)32(41)42)37-13-11-23(12-14-37)34-18-25(39)20-7-9-21(10-8-20)30(40)35-17-19-5-3-6-24(15-19)38(43)44/h3,5-10,15-16,23,25,34,39H,2,4,11-14,17-18,33H2,1H3,(H,35,40)(H,41,42)
• InChIKey: WFDUJQUNMJVPHW-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 183.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (CID 22269101) is 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is CCCc1cc(N2CCC(NCC(O)c3ccc(C(=O)NCc4cccc([N+](=O)[O-])c4)cc3)CC2)nc2sc(C(=O)O)c(N)c12.

What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

The InChIKey is WFDUJQUNMJVPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6S/c1-2-4-22-16-26(36-31-27(22)28(33)29(45-31)32(41)42)37-13-11-23(12-14-37)34-18-25(39)20-7-9-21(10-8-20)30(40)35-17-19-5-3-6-24(15-19)38(43)44/h3,5-10,15-16,23,25,34,39H,2,4,11-14,17-18,33H2,1H3,(H,35,40)(H,41,42).

What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?

3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 632.74 g/mol, XLogP of 4.66, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22269101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).