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

C24H37BrN4O9P2 — CID 129120640

IUPAC[[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid
SMILESCCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Br)ccc12
InChIInChI=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)
InChIKeyCIJANBUFVVDZMC-UHFFFAOYSA-N
MW667.43 g/mol
LogP3.99
Rot. Bonds15

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 CID129120640
Molecular FormulaC24H37BrN4O9P2
Molecular Weight667.43 g/mol
Exact Mass666.12
IUPAC Name[[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid
SMILESCCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Br)ccc12
InChIInChI=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)
InChIKeyCIJANBUFVVDZMC-UHFFFAOYSA-N
XLogP3.99
TPSA189.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.43
LogP ≤ 53.99
H-Bond Donors ≤ 55
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 [[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).