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

C29H25N5O2 — CID 156685485

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

(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685485) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 156685485
• Molecular Formula: C29H25N5O2
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.20
• IUPAC Name: (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C29H25N5O2/c1-17-23-15-14-22-25(28-31-18(2)33-36-28)32-34(27(22)29(23,3)16-24(30-4)26(17)35)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,16-17,23H,14-15H2,1-3H3/t17-,23-,29-/m1/s1
• InChIKey: HTBBGGKTPVTZBL-QZZDXIJXSA-N
• XLogP: 5.74
• TPSA: 78.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685485) is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

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

The canonical SMILES for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@@H]2[C@@H](C)C1=O.

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

The InChIKey is HTBBGGKTPVTZBL-QZZDXIJXSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-17-23-15-14-22-25(28-31-18(2)33-36-28)32-34(27(22)29(23,3)16-24(30-4)26(17)35)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,16-17,23H,14-15H2,1-3H3/t17-,23-,29-/m1/s1.

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

(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 475.55 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).