[[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid

C26H41ClN4O9P2 — CID 129120673

About [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid

[[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid (PubChem CID 129120673) has the molecular formula C26H41ClN4O9P2 and a molecular weight of 651.03 g/mol. Its IUPAC name is [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid
• PubChem CID: 129120673
• Molecular Formula: C26H41ClN4O9P2
• Molecular Weight: 651.03 g/mol
• Exact Mass: 650.20
• IUPAC Name: [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid
• SMILES: CCN(CC)CCCC(C)N(C(=O)OCCCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
• InChI: InChI=1S/C26H41ClN4O9P2/c1-4-30(5-2)16-9-10-19(3)31(23-14-15-28-22-18-20(27)12-13-21(22)23)26(33)40-17-8-6-7-11-24(32)29-25(41(34,35)36)42(37,38)39/h12-15,18-19,25H,4-11,16-17H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39)
• InChIKey: NHSVZOKZRIQDHH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 189.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.03
LogP ≤ 5	4.66
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 [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid?

The IUPAC name of [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid (CID 129120673) is [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid.

What is the SMILES notation for [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid?

The canonical SMILES for [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid is CCN(CC)CCCC(C)N(C(=O)OCCCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12.

What is the InChIKey of [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid?

The InChIKey is NHSVZOKZRIQDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN4O9P2/c1-4-30(5-2)16-9-10-19(3)31(23-14-15-28-22-18-20(27)12-13-21(22)23)26(33)40-17-8-6-7-11-24(32)29-25(41(34,35)36)42(37,38)39/h12-15,18-19,25H,4-11,16-17H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39).

What are the key properties of [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid?

[[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid has a molecular weight of 651.03 g/mol, XLogP of 4.66, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 129120673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).