3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

C30H35N8O2+ — CID 166047921

About 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166047921) has the molecular formula C30H35N8O2+ and a molecular weight of 539.66 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 166047921
• Molecular Formula: C30H35N8O2+
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.29
• IUPAC Name: 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: CC[n+]1[nH]cc(-c2nc3nccc(-c4ccc5c(c4)CCCCC5NC(=O)c4nc(C(C)(C)C)no4)c3[nH]2)c1C
• InChI: InChI=1S/C30H34N8O2/c1-6-38-17(2)22(16-32-38)25-34-24-21(13-14-31-26(24)35-25)19-11-12-20-18(15-19)9-7-8-10-23(20)33-27(39)28-36-29(37-40-28)30(3,4)5/h11-16,23H,6-10H2,1-5H3,(H2,31,33,34,35,39)/p+1
• InChIKey: PWJYNLOKRCDKQN-UHFFFAOYSA-O
• XLogP: 5.11
• TPSA: 129.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide (CID 166047921) is 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is CC[n+]1[nH]cc(-c2nc3nccc(-c4ccc5c(c4)CCCCC5NC(=O)c4nc(C(C)(C)C)no4)c3[nH]2)c1C.

What is the InChIKey of 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is PWJYNLOKRCDKQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N8O2/c1-6-38-17(2)22(16-32-38)25-34-24-21(13-14-31-26(24)35-25)19-11-12-20-18(15-19)9-7-8-10-23(20)33-27(39)28-36-29(37-40-28)30(3,4)5/h11-16,23H,6-10H2,1-5H3,(H2,31,33,34,35,39)/p+1.

What are the key properties of 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide?

3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[2-[2-(2-ethyl-3-methyl-1H-pyrazol-2-ium-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166047921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).