3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C28H28N8O4 — CID 98100884

About 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 98100884) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 98100884
• Molecular Formula: C28H28N8O4
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.22
• IUPAC Name: 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C28H28N8O4/c1-18-14-20-16-24(28(37)29-25(20)15-19(18)2)26(27-30-31-32-35(27)17-23-4-3-13-40-23)34-11-9-33(10-12-34)21-5-7-22(8-6-21)36(38)39/h3-8,13-16,26H,9-12,17H2,1-2H3,(H,29,37)/t26-/m0/s1
• InChIKey: KNFYBPAXGHXZFR-SANMLTNESA-N
• XLogP: 3.59
• TPSA: 139.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.59
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-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 98100884) is 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is KNFYBPAXGHXZFR-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N8O4/c1-18-14-20-16-24(28(37)29-25(20)15-19(18)2)26(27-30-31-32-35(27)17-23-4-3-13-40-23)34-11-9-33(10-12-34)21-5-7-22(8-6-21)36(38)39/h3-8,13-16,26H,9-12,17H2,1-2H3,(H,29,37)/t26-/m0/s1.

What are the key properties of 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 540.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 98100884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).