3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione

C27H31N7O4 — CID 177363298

About 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione

3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione (PubChem CID 177363298) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
• PubChem CID: 177363298
• Molecular Formula: C27H31N7O4
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.24
• IUPAC Name: 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(C4CN(Cc5ccc([N+](=O)[O-])cc5)C4)CC3)c21
• InChI: InChI=1S/C27H31N7O4/c1-30-26-21(25(29-30)22-9-10-24(35)28-27(22)36)3-2-4-23(26)33-13-11-32(12-14-33)20-16-31(17-20)15-18-5-7-19(8-6-18)34(37)38/h2-8,20,22H,9-17H2,1H3,(H,28,35,36)
• InChIKey: MGUHISUXRVOZOA-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 116.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione (CID 177363298) is 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione is Cn1nc(C2CCC(=O)NC2=O)c2cccc(N3CCN(C4CN(Cc5ccc([N+](=O)[O-])cc5)C4)CC3)c21.

What is the InChIKey of 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?

The InChIKey is MGUHISUXRVOZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-30-26-21(25(29-30)22-9-10-24(35)28-27(22)36)3-2-4-23(26)33-13-11-32(12-14-33)20-16-31(17-20)15-18-5-7-19(8-6-18)34(37)38/h2-8,20,22H,9-17H2,1H3,(H,28,35,36).

What are the key properties of 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione?

3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione has a molecular weight of 517.59 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-methyl-7-[4-[1-[(4-nitrophenyl)methyl]azetidin-3-yl]piperazin-1-yl]indazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177363298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).