ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate

C24H30ClIN2O6 — CID 139462501

IUPACethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C2C(Oc3cc(OCCCOC)c(Cl)nc3I)CCC2(C)C)ccc1=O
InChIInChI=1S/C24H30ClIN2O6/c1-5-32-23(30)15-14-28(10-8-16(15)29)20-17(7-9-24(20,2)3)34-19-13-18(21(25)27-22(19)26)33-12-6-11-31-4/h8,10,13-14,17,20H,5-7,9,11-12H2,1-4H3
InChIKeyOXBQPMURCDFPSY-UHFFFAOYSA-N
MW604.87 g/mol
LogP4.90
Rot. Bonds10

About ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate

ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate (PubChem CID 139462501) has the molecular formula C24H30ClIN2O6 and a molecular weight of 604.87 g/mol. Its IUPAC name is ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate
PubChem CID139462501
Molecular FormulaC24H30ClIN2O6
Molecular Weight604.87 g/mol
Exact Mass604.08
IUPAC Nameethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C2C(Oc3cc(OCCCOC)c(Cl)nc3I)CCC2(C)C)ccc1=O
InChIInChI=1S/C24H30ClIN2O6/c1-5-32-23(30)15-14-28(10-8-16(15)29)20-17(7-9-24(20,2)3)34-19-13-18(21(25)27-22(19)26)33-12-6-11-31-4/h8,10,13-14,17,20H,5-7,9,11-12H2,1-4H3
InChIKeyOXBQPMURCDFPSY-UHFFFAOYSA-N
XLogP4.90
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.87
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534419
ethyl 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 175051309
ethyl 1-[2,2-bis(acetyloxymethyl)-5-[2-bromo-4-chloro-5-(3-methoxypropoxy)phenyl]pyrrolidin-1-yl]-4-oxopyridine-3-carboxylate
CID 140905890
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756
ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate
CID 175042193
11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-16-oxo-7-oxa-1,12-diazatetracyclo[12.4.0.02,6.08,13]octadeca-8,10,12,14,17-pentaene-17-carboxylic acid
CID 139462444
ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate
CID 138524023
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
6-[6-chloro-5-(3-methoxypropoxy)-3-methyl-2-pyridinyl]-1-[(1S)-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylic acid
CID 167262815
methyl (2R,6R)-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 158007616
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069
ethyl (2R,6S)-9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 126538009

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate (CID 139462501) is ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate is CCOC(=O)c1cn(C2C(Oc3cc(OCCCOC)c(Cl)nc3I)CCC2(C)C)ccc1=O.
What is the InChIKey of ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate?
The InChIKey is OXBQPMURCDFPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClIN2O6/c1-5-32-23(30)15-14-28(10-8-16(15)29)20-17(7-9-24(20,2)3)34-19-13-18(21(25)27-22(19)26)33-12-6-11-31-4/h8,10,13-14,17,20H,5-7,9,11-12H2,1-4H3.
What are the key properties of ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate?
ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate has a molecular weight of 604.87 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate is sourced from PubChem (CID 139462501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).