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

C23H32ClN7O6 — CID 86623773

About 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

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 (PubChem CID 86623773) has the molecular formula C23H32ClN7O6 and a molecular weight of 538.01 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 86623773
• Molecular Formula: C23H32ClN7O6
• Molecular Weight: 538.01 g/mol
• Exact Mass: 537.21
• IUPAC Name: 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
• SMILES: CCn1c(-c2nonc2NC(=O)OC(C)(C)C)nc2c(Cl)ncc(OCCCNC(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C23H32ClN7O6/c1-8-31-16-13(34-11-9-10-25-20(32)35-22(2,3)4)12-26-17(24)14(16)27-19(31)15-18(30-37-29-15)28-21(33)36-23(5,6)7/h12H,8-11H2,1-7H3,(H,25,32)(H,28,30,33)
• InChIKey: FPQKKHIJLPYFTI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 155.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.01
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCn1c(-c2nonc2NC(=O)OC(C)(C)C)nc2c(Cl)ncc(OCCCNC(=O)OC(C)(C)C)c21.

What is the InChIKey of 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?

The InChIKey is FPQKKHIJLPYFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O6/c1-8-31-16-13(34-11-9-10-25-20(32)35-22(2,3)4)12-26-17(24)14(16)27-19(31)15-18(30-37-29-15)28-21(33)36-23(5,6)7/h12H,8-11H2,1-7H3,(H,25,32)(H,28,30,33).

What are the key properties of 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?

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 has a molecular weight of 538.01 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 86623773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).