2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide

C26H27N7O6 — CID 166356247

IUPAC2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide
SMILESCC(C(=O)Nc1ccccc1)n1cc(CC2CCCN2C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)nn1
InChIInChI=1S/C26H27N7O6/c1-17(26(36)27-18-6-3-2-4-7-18)32-14-19(28-29-32)12-20-8-5-11-30(20)24(34)15-31-22-13-21(33(37)38)9-10-23(22)39-16-25(31)35/h2-4,6-7,9-10,13-14,17,20H,5,8,11-12,15-16H2,1H3,(H,27,36)
InChIKeyQSNVTSYFJAWGRR-UHFFFAOYSA-N
MW533.55 g/mol
LogP2.35
Rot. Bonds8

About 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide

2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide (PubChem CID 166356247) has the molecular formula C26H27N7O6 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide
PubChem CID166356247
Molecular FormulaC26H27N7O6
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide
SMILESCC(C(=O)Nc1ccccc1)n1cc(CC2CCCN2C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)nn1
InChIInChI=1S/C26H27N7O6/c1-17(26(36)27-18-6-3-2-4-7-18)32-14-19(28-29-32)12-20-8-5-11-30(20)24(34)15-31-22-13-21(33(37)38)9-10-23(22)39-16-25(31)35/h2-4,6-7,9-10,13-14,17,20H,5,8,11-12,15-16H2,1H3,(H,27,36)
InChIKeyQSNVTSYFJAWGRR-UHFFFAOYSA-N
XLogP2.35
TPSA152.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide?
The IUPAC name of 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide (CID 166356247) is 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide.
What is the SMILES notation for 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide?
The canonical SMILES for 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide is CC(C(=O)Nc1ccccc1)n1cc(CC2CCCN2C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)nn1.
What is the InChIKey of 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide?
The InChIKey is QSNVTSYFJAWGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O6/c1-17(26(36)27-18-6-3-2-4-7-18)32-14-19(28-29-32)12-20-8-5-11-30(20)24(34)15-31-22-13-21(33(37)38)9-10-23(22)39-16-25(31)35/h2-4,6-7,9-10,13-14,17,20H,5,8,11-12,15-16H2,1H3,(H,27,36).
What are the key properties of 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide?
2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide has a molecular weight of 533.55 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]pyrrolidin-2-yl]methyl]triazol-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 166356247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).