[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone

C30H33N4O6P — CID 164965197

About [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone

[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone (PubChem CID 164965197) has the molecular formula C30H33N4O6P and a molecular weight of 576.59 g/mol. Its IUPAC name is [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone
• PubChem CID: 164965197
• Molecular Formula: C30H33N4O6P
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.21
• IUPAC Name: [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone
• SMILES: CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N3CCC(c4ccccc4)CC3)cc2)c1
• InChI: InChI=1S/C30H33N4O6P/c1-22(40-41(38,32-17-18-32)33-19-20-33)26-9-12-28(34(36)37)29(21-26)39-27-10-7-25(8-11-27)30(35)31-15-13-24(14-16-31)23-5-3-2-4-6-23/h2-12,21-22,24H,13-20H2,1H3
• InChIKey: JHSVJLVDSFYTCC-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 105.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone?

The IUPAC name of [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone (CID 164965197) is [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)N3CCC(c4ccccc4)CC3)cc2)c1.

What is the InChIKey of [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone?

The InChIKey is JHSVJLVDSFYTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N4O6P/c1-22(40-41(38,32-17-18-32)33-19-20-33)26-9-12-28(34(36)37)29(21-26)39-27-10-7-25(8-11-27)30(35)31-15-13-24(14-16-31)23-5-3-2-4-6-23/h2-12,21-22,24H,13-20H2,1H3.

What are the key properties of [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone?

[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone has a molecular weight of 576.59 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-(4-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 164965197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).