(6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C20H14Cl2N6O2 — CID 59715452

About (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 59715452) has the molecular formula C20H14Cl2N6O2 and a molecular weight of 441.28 g/mol. Its IUPAC name is (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

• Compound Name: (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
• PubChem CID: 59715452
• Molecular Formula: C20H14Cl2N6O2
• Molecular Weight: 441.28 g/mol
• Exact Mass: 440.06
• IUPAC Name: (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(C[C@@]23C[C@H](N=[N+]=[N-])CN2C(=O)N(c2cc(Cl)cc(Cl)c2)C3=O)cc1
• InChI: InChI=1S/C20H14Cl2N6O2/c1-24-15-4-2-12(3-5-15)9-20-10-16(25-26-23)11-27(20)19(30)28(18(20)29)17-7-13(21)6-14(22)8-17/h2-8,16H,9-11H2/t16-,20-/m0/s1
• InChIKey: UPEHKUFSZVIZMW-JXFKEZNVSA-N
• XLogP: 5.38
• TPSA: 93.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.28
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?

The IUPAC name of (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 59715452) is (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

What is the SMILES notation for (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?

The canonical SMILES for (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is [C-]#[N+]c1ccc(C[C@@]23C[C@H](N=[N+]=[N-])CN2C(=O)N(c2cc(Cl)cc(Cl)c2)C3=O)cc1.

What is the InChIKey of (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?

The InChIKey is UPEHKUFSZVIZMW-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H14Cl2N6O2/c1-24-15-4-2-12(3-5-15)9-20-10-16(25-26-23)11-27(20)19(30)28(18(20)29)17-7-13(21)6-14(22)8-17/h2-8,16H,9-11H2/t16-,20-/m0/s1.

What are the key properties of (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?

(6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 441.28 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 59715452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).