3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid

C18H24ClN7O4 — CID 71651163

IUPAC3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid
SMILESCCn1c(-c2nonc2N)nc2c(Cl)ncc(OCCCN(C(=O)O)C(C)(C)C)c21
InChIInChI=1S/C18H24ClN7O4/c1-5-25-13-10(29-8-6-7-26(17(27)28)18(2,3)4)9-21-14(19)11(13)22-16(25)12-15(20)24-30-23-12/h9H,5-8H2,1-4H3,(H2,20,24)(H,27,28)
InChIKeyIEBYLEIBVZRXFO-UHFFFAOYSA-N
MW437.89 g/mol
LogP3.28
Rot. Bonds7

About 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid

3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid (PubChem CID 71651163) has the molecular formula C18H24ClN7O4 and a molecular weight of 437.89 g/mol. Its IUPAC name is 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid
PubChem CID71651163
Molecular FormulaC18H24ClN7O4
Molecular Weight437.89 g/mol
Exact Mass437.16
IUPAC Name3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid
SMILESCCn1c(-c2nonc2N)nc2c(Cl)ncc(OCCCN(C(=O)O)C(C)(C)C)c21
InChIInChI=1S/C18H24ClN7O4/c1-5-25-13-10(29-8-6-7-26(17(27)28)18(2,3)4)9-21-14(19)11(13)22-16(25)12-15(20)24-30-23-12/h9H,5-8H2,1-4H3,(H2,20,24)(H,27,28)
InChIKeyIEBYLEIBVZRXFO-UHFFFAOYSA-N
XLogP3.28
TPSA145.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxymethyl]pentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87763332
2-[[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxymethyl]-2-tert-butylmorpholine-4-carboxylic acid
CID 87534666
tert-butyl N-[3-[4-chloro-1-ethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]imidazo[4,5-c]pyridin-7-yl]oxypropyl]carbamate
CID 86623773
2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxypropyl-(2-sulfoethyl)amino]ethanesulfonic acid
CID 177022256
4-[7-(4-aminobutoxy)-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 25108028
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(3-piperidin-1-ylpropoxy)imidazo[4,5-c]pyridin-4-yl]propan-2-ol
CID 70972275
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-ol;2,2,2-trifluoroacetic acid
CID 69299686
2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxypropylamino]ethanol;2,2,2-trifluoroacetic acid
CID 69298101
2-[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-(3-hydroxy-3-methylbut-1-ynyl)imidazo[4,5-c]pyridin-7-yl]oxyethyl-(2-sulfoethyl)amino]ethanesulfonic acid
CID 177022304
2-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-4-phenylimidazo[4,5-c]pyridin-7-yl]oxypropylamino]ethanol
CID 11327693
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]but-3-yn-2-yl 2,2,2-trifluoroacetate
CID 69299689
2-[7-[(2S)-3-amino-2-methylpropoxy]-2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethylimidazo[4,5-c]pyridin-4-yl]propan-2-ol
CID 70972271

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid?
The IUPAC name of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid (CID 71651163) is 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid.
What is the SMILES notation for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid?
The canonical SMILES for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid is CCn1c(-c2nonc2N)nc2c(Cl)ncc(OCCCN(C(=O)O)C(C)(C)C)c21.
What is the InChIKey of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid?
The InChIKey is IEBYLEIBVZRXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O4/c1-5-25-13-10(29-8-6-7-26(17(27)28)18(2,3)4)9-21-14(19)11(13)22-16(25)12-15(20)24-30-23-12/h9H,5-8H2,1-4H3,(H2,20,24)(H,27,28).
What are the key properties of 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid?
3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid has a molecular weight of 437.89 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-7-yl]oxypropyl-tert-butylcarbamic acid is sourced from PubChem (CID 71651163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).