4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

C25H29N7O3 — CID 69300427

About 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (PubChem CID 69300427) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 69300427
• Molecular Formula: C25H29N7O3
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.23
• IUPAC Name: 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
• SMILES: CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H]3CC4=C(CCC=C4)CN3)cc21
• InChI: InChI=1S/C25H29N7O3/c1-4-32-19-12-20(34-14-17-11-15-7-5-6-8-16(15)13-27-17)28-18(9-10-25(2,3)33)21(19)29-24(32)22-23(26)31-35-30-22/h5,7,12,17,27,33H,4,6,8,11,13-14H2,1-3H3,(H2,26,31)/t17-/m0/s1
• InChIKey: XWSJHGGNXDBHEB-KRWDZBQOSA-N
• XLogP: 2.59
• TPSA: 137.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[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)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol (CID 69300427) is 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[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)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[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)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC[C@@H]3CC4=C(CCC=C4)CN3)cc21.

What is the InChIKey of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is XWSJHGGNXDBHEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-4-32-19-12-20(34-14-17-11-15-7-5-6-8-16(15)13-27-17)28-18(9-10-25(2,3)33)21(19)29-24(32)22-23(26)31-35-30-22/h5,7,12,17,27,33H,4,6,8,11,13-14H2,1-3H3,(H2,26,31)/t17-/m0/s1.

What are the key properties of 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol?

4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 475.55 g/mol, XLogP of 2.59, 5 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)-1-ethyl-6-[[(3S)-1,2,3,4,7,8-hexahydroisoquinolin-3-yl]methoxy]imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 69300427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).