2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide

C36H60N4O4 — CID 174178532

About 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide

2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide (PubChem CID 174178532) has the molecular formula C36H60N4O4 and a molecular weight of 612.90 g/mol. Its IUPAC name is 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide
• PubChem CID: 174178532
• Molecular Formula: C36H60N4O4
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.46
• IUPAC Name: 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide
• SMILES: COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC3(C)CC4CC(C)CC(C4)C3)CC2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C36H60N4O4/c1-29-22-30-24-31(23-29)27-36(2,26-30)28-35(41)37-16-12-10-8-6-4-5-7-9-11-13-17-38-18-20-39(21-19-38)32-14-15-33(40(42)43)34(25-32)44-3/h14-15,25,29-31H,4-13,16-24,26-28H2,1-3H3,(H,37,41)
• InChIKey: PRTYLBVSGZYREE-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 87.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.90
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide?

The IUPAC name of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide (CID 174178532) is 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide.

What is the SMILES notation for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide?

The canonical SMILES for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide is COc1cc(N2CCN(CCCCCCCCCCCCNC(=O)CC3(C)CC4CC(C)CC(C4)C3)CC2)ccc1[N+](=O)[O-].

What is the InChIKey of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide?

The InChIKey is PRTYLBVSGZYREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N4O4/c1-29-22-30-24-31(23-29)27-36(2,26-30)28-35(41)37-16-12-10-8-6-4-5-7-9-11-13-17-38-18-20-39(21-19-38)32-14-15-33(40(42)43)34(25-32)44-3/h14-15,25,29-31H,4-13,16-24,26-28H2,1-3H3,(H,37,41).

What are the key properties of 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide?

2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide has a molecular weight of 612.90 g/mol, XLogP of 7.99, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-N-[12-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]dodecyl]acetamide is sourced from PubChem (CID 174178532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).