4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

C24H27N7O3 — CID 24963049

IUPAC4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
SMILESCCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21
InChIInChI=1S/C24H27N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,32H,4,11,13,25H2,1-3H3,(H2,26,30)/t18-/m0/s1
InChIKeyNLAQVSZYBUGULE-SFHVURJKSA-N
MW461.53 g/mol
LogP2.67
Rot. Bonds7

About 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (PubChem CID 24963049) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
PubChem CID24963049
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
SMILESCCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21
InChIInChI=1S/C24H27N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,32H,4,11,13,25H2,1-3H3,(H2,26,30)/t18-/m0/s1
InChIKeyNLAQVSZYBUGULE-SFHVURJKSA-N
XLogP2.67
TPSA151.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (CID 24963049) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21.
What is the InChIKey of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is NLAQVSZYBUGULE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,32H,4,11,13,25H2,1-3H3,(H2,26,30)/t18-/m0/s1.
What are the key properties of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?
4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 461.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-[(1S)-3-amino-1-phenylpropoxy]-1-ethylimidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 24963049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).