3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide

C30H40N8O4 — CID 52948660

About 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide

3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide (PubChem CID 52948660) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide
• PubChem CID: 52948660
• Molecular Formula: C30H40N8O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.32
• IUPAC Name: 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide
• SMILES: CCCc1nc(C(C)(C)O)c(C(=O)NCCCCCC[N+](=O)[O-])n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1
• InChI: InChI=1S/C30H40N8O4/c1-4-11-25-32-27(30(2,3)40)26(29(39)31-18-9-5-6-10-19-38(41)42)37(25)20-21-14-16-22(17-15-21)23-12-7-8-13-24(23)28-33-35-36-34-28/h7-8,12-17,35-36,40H,4-6,9-11,18-20H2,1-3H3,(H,31,39)(H,33,34)
• InChIKey: MDIMOQWCVYFJMS-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 158.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide?

The IUPAC name of 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide (CID 52948660) is 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide.

What is the SMILES notation for 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide?

The canonical SMILES for 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide is CCCc1nc(C(C)(C)O)c(C(=O)NCCCCCC[N+](=O)[O-])n1Cc1ccc(-c2ccccc2C2=NNNN2)cc1.

What is the InChIKey of 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide?

The InChIKey is MDIMOQWCVYFJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-4-11-25-32-27(30(2,3)40)26(29(39)31-18-9-5-6-10-19-38(41)42)37(25)20-21-14-16-22(17-15-21)23-12-7-8-13-24(23)28-33-35-36-34-28/h7-8,12-17,35-36,40H,4-6,9-11,18-20H2,1-3H3,(H,31,39)(H,33,34).

What are the key properties of 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide?

3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 3.62, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(2,3-dihydro-1H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(2-hydroxypropan-2-yl)-N-(6-nitrohexyl)-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 52948660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).