3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C26H30N8O4 — CID 3187402

About 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187402) has the molecular formula C26H30N8O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3187402
• Molecular Formula: C26H30N8O4
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.24
• IUPAC Name: 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C26H30N8O4/c1-17-14-18(2)23-19(15-17)16-22(26(35)27-23)24(25-28-29-30-33(25)12-13-38-3)32-10-8-31(9-11-32)20-4-6-21(7-5-20)34(36)37/h4-7,14-16,24H,8-13H2,1-3H3,(H,27,35)
• InChIKey: FDQOAGWVECXAPT-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 135.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3187402) is 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is FDQOAGWVECXAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O4/c1-17-14-18(2)23-19(15-17)16-22(26(35)27-23)24(25-28-29-30-33(25)12-13-38-3)32-10-8-31(9-11-32)20-4-6-21(7-5-20)34(36)37/h4-7,14-16,24H,8-13H2,1-3H3,(H,27,35).

What are the key properties of 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 518.58 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-methoxyethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).