[1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid

C21H32ClN3O8P2 — CID 129120656

IUPAC[1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid
SMILESCCN(CC)CCCC(C)N(C(=O)OC(C)(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C21H32ClN3O8P2/c1-5-24(6-2)13-7-8-15(3)25(19-11-12-23-18-14-16(22)9-10-17(18)19)20(26)33-21(4,34(27,28)29)35(30,31)32/h9-12,14-15H,5-8,13H2,1-4H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyMVHQQRNMAQIGDH-UHFFFAOYSA-N
MW551.90 g/mol
LogP4.37
Rot. Bonds11

About [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid

[1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid (PubChem CID 129120656) has the molecular formula C21H32ClN3O8P2 and a molecular weight of 551.90 g/mol. Its IUPAC name is [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid
PubChem CID129120656
Molecular FormulaC21H32ClN3O8P2
Molecular Weight551.90 g/mol
Exact Mass551.14
IUPAC Name[1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid
SMILESCCN(CC)CCCC(C)N(C(=O)OC(C)(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C21H32ClN3O8P2/c1-5-24(6-2)13-7-8-15(3)25(19-11-12-23-18-14-16(22)9-10-17(18)19)20(26)33-21(4,34(27,28)29)35(30,31)32/h9-12,14-15H,5-8,13H2,1-4H3,(H2,27,28,29)(H2,30,31,32)
InChIKeyMVHQQRNMAQIGDH-UHFFFAOYSA-N
XLogP4.37
TPSA160.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.90
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid with MolForge

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Related Compounds

[[6-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxyhexanoylamino]-phosphonomethyl]phosphonic acid
CID 129120673
2-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-2-phosphonoacetic acid
CID 129120621
[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid
CID 129120630
[6-[(7-chloroquinolin-4-yl)-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamoyl]oxy-3-oxo-1-phosphonohexyl]phosphonic acid
CID 157226755
[dihydroxyphosphanyl(methylamino)methyl]phosphonic acid;4-oxobutyl N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamate
CID 145307328
S-(3-nitrosopropyl) N-(7-chloroquinolin-4-yl)-N-[5-(diethylamino)pentan-2-yl]carbamothioate
CID 145307316
[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-hydroxyphosphanylpropyl]phosphonic acid;ethane
CID 145307359
S-(4-amino-4-oxobutyl) N-(7-chloroquinolin-4-yl)-N-[5-[ethyl(2-hydroxyethyl)amino]pentan-2-yl]carbamothioate
CID 145307333
5-(diethylamino)pentan-2-yl-(7-fluoroquinolin-4-yl)carbamic acid
CID 67124691
[[4-[(7-bromoquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid
CID 129120640
2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol;phosphoric acid
CID 71586887
butanedioic acid;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 69171566

Frequently Asked Questions

What is the IUPAC name of [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid (CID 129120656) is [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid is CCN(CC)CCCC(C)N(C(=O)OC(C)(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is MVHQQRNMAQIGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O8P2/c1-5-24(6-2)13-7-8-15(3)25(19-11-12-23-18-14-16(22)9-10-17(18)19)20(26)33-21(4,34(27,28)29)35(30,31)32/h9-12,14-15H,5-8,13H2,1-4H3,(H2,27,28,29)(H2,30,31,32).
What are the key properties of [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid?
[1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 551.90 g/mol, XLogP of 4.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 129120656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).