2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid

C25H36ClN4O8P — CID 129120621

IUPAC2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid
SMILESCCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(C(=O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H36ClN4O8P/c1-4-29(5-2)14-6-8-17(3)30(21-12-13-27-20-16-18(26)10-11-19(20)21)25(34)38-15-7-9-22(31)28-23(24(32)33)39(35,36)37/h10-13,16-17,23H,4-9,14-15H2,1-3H3,(H,28,31)(H,32,33)(H2,35,36,37)
InChIKeyFDYQAGJETYSSSQ-UHFFFAOYSA-N
MW587.01 g/mol
LogP3.83
Rot. Bonds15

About 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid

2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid (PubChem CID 129120621) has the molecular formula C25H36ClN4O8P and a molecular weight of 587.01 g/mol. Its IUPAC name is 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid.

Molecular Properties

Compound Name2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid
PubChem CID129120621
Molecular FormulaC25H36ClN4O8P
Molecular Weight587.01 g/mol
Exact Mass586.20
IUPAC Name2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid
SMILESCCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(C(=O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C25H36ClN4O8P/c1-4-29(5-2)14-6-8-17(3)30(21-12-13-27-20-16-18(26)10-11-19(20)21)25(34)38-15-7-9-22(31)28-23(24(32)33)39(35,36)37/h10-13,16-17,23H,4-9,14-15H2,1-3H3,(H,28,31)(H,32,33)(H2,35,36,37)
InChIKeyFDYQAGJETYSSSQ-UHFFFAOYSA-N
XLogP3.83
TPSA169.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.01
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid?
The IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid (CID 129120621) is 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid.
What is the SMILES notation for 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid?
The canonical SMILES for 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid is CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(C(=O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid?
The InChIKey is FDYQAGJETYSSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN4O8P/c1-4-29(5-2)14-6-8-17(3)30(21-12-13-27-20-16-18(26)10-11-19(20)21)25(34)38-15-7-9-22(31)28-23(24(32)33)39(35,36)37/h10-13,16-17,23H,4-9,14-15H2,1-3H3,(H,28,31)(H,32,33)(H2,35,36,37).
What are the key properties of 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid?
2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid has a molecular weight of 587.01 g/mol, XLogP of 3.83, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid is sourced from PubChem (CID 129120621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).