2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

C35H53N13O10 — CID 174732709

About 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide

2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (PubChem CID 174732709) has the molecular formula C35H53N13O10 and a molecular weight of 815.89 g/mol. Its IUPAC name is 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
• PubChem CID: 174732709
• Molecular Formula: C35H53N13O10
• Molecular Weight: 815.89 g/mol
• Exact Mass: 815.40
• IUPAC Name: 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide
• SMILES: Cn1ncc([N+](=O)[O-])c1N1CCC(O)C(C)(C(C(N)=O)(C2(C)CCN(c3c([N+](=O)[O-])cnn3C)CCC2O)C2(C)CCN(c3c([N+](=O)[O-])cnn3C)CCC2O)CC1
• InChI: InChI=1S/C35H53N13O10/c1-32(10-16-43(13-7-25(32)49)28-22(46(53)54)19-37-40(28)4)35(31(36)52,33(2)11-17-44(14-8-26(33)50)29-23(47(55)56)20-38-41(29)5)34(3)12-18-45(15-9-27(34)51)30-24(48(57)58)21-39-42(30)6/h19-21,25-27,49-51H,7-18H2,1-6H3,(H2,36,52)
• InChIKey: FPSTZOPCHMPDAP-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 296.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.89
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?

The IUPAC name of 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide (CID 174732709) is 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide.

What is the SMILES notation for 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?

The canonical SMILES for 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is Cn1ncc([N+](=O)[O-])c1N1CCC(O)C(C)(C(C(N)=O)(C2(C)CCN(c3c([N+](=O)[O-])cnn3C)CCC2O)C2(C)CCN(c3c([N+](=O)[O-])cnn3C)CCC2O)CC1.

What is the InChIKey of 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?

The InChIKey is FPSTZOPCHMPDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N13O10/c1-32(10-16-43(13-7-25(32)49)28-22(46(53)54)19-37-40(28)4)35(31(36)52,33(2)11-17-44(14-8-26(33)50)29-23(47(55)56)20-38-41(29)5)34(3)12-18-45(15-9-27(34)51)30-24(48(57)58)21-39-42(30)6/h19-21,25-27,49-51H,7-18H2,1-6H3,(H2,36,52).

What are the key properties of 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide?

2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide has a molecular weight of 815.89 g/mol, XLogP of 1.39, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-tris[5-hydroxy-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]acetamide is sourced from PubChem (CID 174732709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).