3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile

C26H28N7O3P — CID 5048590

About 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile

3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile (PubChem CID 5048590) has the molecular formula C26H28N7O3P and a molecular weight of 517.53 g/mol. Its IUPAC name is 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile
• PubChem CID: 5048590
• Molecular Formula: C26H28N7O3P
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.20
• IUPAC Name: 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile
• SMILES: Cc1c2c(c(C)n1-c1ccccc1)P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(CCC#N)N=C2
• InChI: InChI=1S/C26H28N7O3P/c1-20-25-19-28-31(14-6-13-27)37(30-15-17-36-18-16-30,29-22-9-11-24(12-10-22)33(34)35)26(25)21(2)32(20)23-7-4-3-5-8-23/h3-5,7-12,19H,6,14-18H2,1-2H3
• InChIKey: HMBJWVJAARLQSF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 112.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile?

The IUPAC name of 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile (CID 5048590) is 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile.

What is the SMILES notation for 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile?

The canonical SMILES for 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile is Cc1c2c(c(C)n1-c1ccccc1)P(=Nc1ccc([N+](=O)[O-])cc1)(N1CCOCC1)N(CCC#N)N=C2.

What is the InChIKey of 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile?

The InChIKey is HMBJWVJAARLQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N7O3P/c1-20-25-19-28-31(14-6-13-27)37(30-15-17-36-18-16-30,29-22-9-11-24(12-10-22)33(34)35)26(25)21(2)32(20)23-7-4-3-5-8-23/h3-5,7-12,19H,6,14-18H2,1-2H3.

What are the key properties of 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile?

3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile has a molecular weight of 517.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-dimethyl-1-morpholin-4-yl-1-(4-nitrophenyl)imino-6-phenylpyrrolo[3,4-d]diazaphosphinin-2-yl]propanenitrile is sourced from PubChem (CID 5048590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).