[[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid

C24H37BrN4O9P2 — CID 129120640

About [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid

[[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid (PubChem CID 129120640) has the molecular formula C24H37BrN4O9P2 and a molecular weight of 667.43 g/mol. Its IUPAC name is [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid
• PubChem CID: 129120640
• Molecular Formula: C24H37BrN4O9P2
• Molecular Weight: 667.43 g/mol
• Exact Mass: 666.12
• IUPAC Name: [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid
• SMILES: CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Br)ccc12
• InChI: InChI=1S/C24H37BrN4O9P2/c1-4-28(5-2)14-6-8-17(3)29(21-12-13-26-20-16-18(25)10-11-19(20)21)24(31)38-15-7-9-22(30)27-23(39(32,33)34)40(35,36)37/h10-13,16-17,23H,4-9,14-15H2,1-3H3,(H,27,30)(H2,32,33,34)(H2,35,36,37)
• InChIKey: CIJANBUFVVDZMC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 189.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid?

The IUPAC name of [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid (CID 129120640) is [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid.

What is the SMILES notation for [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid?

The canonical SMILES for [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid is CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Br)ccc12.

What is the InChIKey of [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid?

The InChIKey is CIJANBUFVVDZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrN4O9P2/c1-4-28(5-2)14-6-8-17(3)29(21-12-13-26-20-16-18(25)10-11-19(20)21)24(31)38-15-7-9-22(30)27-23(39(32,33)34)40(35,36)37/h10-13,16-17,23H,4-9,14-15H2,1-3H3,(H,27,30)(H2,32,33,34)(H2,35,36,37).

What are the key properties of [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid?

[[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid has a molecular weight of 667.43 g/mol, XLogP of 3.99, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 129120640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).