[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid

C26H41ClN4O9P2 — CID 129120630

IUPAC[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid
SMILESCCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NCCC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H41ClN4O9P2/c1-4-30(5-2)16-6-8-19(3)31(23-12-14-28-22-18-20(27)10-11-21(22)23)26(33)40-17-7-9-24(32)29-15-13-25(41(34,35)36)42(37,38)39/h10-12,14,18-19,25H,4-9,13,15-17H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39)
InChIKeyNSRQGZWLABJVTM-UHFFFAOYSA-N
MW651.03 g/mol
LogP4.31
Rot. Bonds17

About [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid

[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid (PubChem CID 129120630) has the molecular formula C26H41ClN4O9P2 and a molecular weight of 651.03 g/mol. Its IUPAC name is [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid
PubChem CID129120630
Molecular FormulaC26H41ClN4O9P2
Molecular Weight651.03 g/mol
Exact Mass650.20
IUPAC Name[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid
SMILESCCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NCCC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12
InChIInChI=1S/C26H41ClN4O9P2/c1-4-30(5-2)16-6-8-19(3)31(23-12-14-28-22-18-20(27)10-11-21(22)23)26(33)40-17-7-9-24(32)29-15-13-25(41(34,35)36)42(37,38)39/h10-12,14,18-19,25H,4-9,13,15-17H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39)
InChIKeyNSRQGZWLABJVTM-UHFFFAOYSA-N
XLogP4.31
TPSA189.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.03
LogP ≤ 54.31
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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Related Compounds

Chloroquine Phosphate
CID 64927
(+-)-Chloroquine diphosphate
CID 83818
N-(7-Chloro-4-quinolyl)-N'-(3-diethylaminopropanoyl)-1,2-diaminoethane
CID 24828279
N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(diethylamino)propanamide
CID 24828280
N-(7-Chloro-4-quinolyl)-N'-(3-diethylaminopropanoyl)-1,4-diaminobutane
CID 24828281
N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(diethylamino)propanamide
CID 24828282
N-(7-Chloro-4-quinolyl)-N'-(3-diethylaminopropanoyl)-1,6-diaminohexane
CID 24828413
N-[3-[4-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperazin-1-yl]propyl]propanamide
CID 10862650
N-(3-(4-(3-(7-chloroquinolin-4-ylamino)propyl)piperazin-1-yl)propyl)butyramide
CID 11144520
N-[6-[(7-chloroquinolin-4-yl)amino]hexyl]hexanamide
CID 42705893
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-2-methylpropanamide
CID 42743571
N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3,3-dimethylbutanamide
CID 42743578

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid (CID 129120630) is [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid is CCN(CC)CCCC(C)N(C(=O)OCCCC(=O)NCCC(P(=O)(O)O)P(=O)(O)O)c1ccnc2cc(Cl)ccc12.
What is the InChIKey of [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is NSRQGZWLABJVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN4O9P2/c1-4-30(5-2)16-6-8-19(3)31(23-12-14-28-22-18-20(27)10-11-21(22)23)26(33)40-17-7-9-24(32)29-15-13-25(41(34,35)36)42(37,38)39/h10-12,14,18-19,25H,4-9,13,15-17H2,1-3H3,(H,29,32)(H2,34,35,36)(H2,37,38,39).
What are the key properties of [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid?
[3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 651.03 g/mol, XLogP of 4.31, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(7-chloroquinolin-4-yl)-[5-(diethylamino)pentan-2-yl]carbamoyl]oxybutanoylamino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 129120630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).