(5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C31H28N4O2 — CID 156685394

About (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685394) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 156685394
• Molecular Formula: C31H28N4O2
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.22
• IUPAC Name: (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4c(C)noc4C)cc3)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C31H28N4O2/c1-18-25-16-15-24-28(22-9-7-6-8-10-22)33-35(30(24)31(25,4)17-26(32-5)29(18)36)23-13-11-21(12-14-23)27-19(2)34-37-20(27)3/h6-14,17-18,25H,15-16H2,1-4H3/t18-,25-,31-/m1/s1
• InChIKey: VGEPAGZVIGQMSK-XOERONJASA-N
• XLogP: 6.65
• TPSA: 65.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685394) is (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4c(C)noc4C)cc3)CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The InChIKey is VGEPAGZVIGQMSK-XOERONJASA-N. The full InChI is InChI=1S/C31H28N4O2/c1-18-25-16-15-24-28(22-9-7-6-8-10-22)33-35(30(24)31(25,4)17-26(32-5)29(18)36)23-13-11-21(12-14-23)27-19(2)34-37-20(27)3/h6-14,17-18,25H,15-16H2,1-4H3/t18-,25-,31-/m1/s1.

What are the key properties of (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

(5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 488.59 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).