9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C28H27N5O5 — CID 15999686

About 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 15999686) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

• Compound Name: 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
• PubChem CID: 15999686
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
• SMILES: CC12CC(NC(=O)N1c1ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc1)c1ccccc1O2
• InChI: InChI=1S/C28H27N5O5/c1-28-18-24(23-4-2-3-5-25(23)38-28)29-27(35)32(28)21-8-6-19(7-9-21)26(34)31-16-14-30(15-17-31)20-10-12-22(13-11-20)33(36)37/h2-13,24H,14-18H2,1H3,(H,29,35)
• InChIKey: FQXLNNUUKYRTLC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 108.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The IUPAC name of 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 15999686) is 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

What is the SMILES notation for 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The canonical SMILES for 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is CC12CC(NC(=O)N1c1ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc1)c1ccccc1O2.

What is the InChIKey of 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

The InChIKey is FQXLNNUUKYRTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-28-18-24(23-4-2-3-5-25(23)38-28)29-27(35)32(28)21-8-6-19(7-9-21)26(34)31-16-14-30(15-17-31)20-10-12-22(13-11-20)33(36)37/h2-13,24H,14-18H2,1H3,(H,29,35).

What are the key properties of 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?

9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 513.55 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-10-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 15999686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).