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

C24H25N3O3S — CID 156685397

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

(5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685397) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 156685397
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: (5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nn(C4CCS(=O)(=O)C4)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C24H25N3O3S/c1-15-19-10-9-18-21(16-7-5-4-6-8-16)27(17-11-12-31(29,30)14-17)26-23(18)24(19,2)13-20(25-3)22(15)28/h4-8,13,15,17,19H,9-12,14H2,1-2H3/t15-,17?,19-,24-/m1/s1
• InChIKey: PHVDGDCIHJCKLM-JLMPOUQOSA-N
• XLogP: 3.75
• TPSA: 73.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	3.75
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)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685397) is (5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-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)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nn(C4CCS(=O)(=O)C4)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.

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

The InChIKey is PHVDGDCIHJCKLM-JLMPOUQOSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15-19-10-9-18-21(16-7-5-4-6-8-16)27(17-11-12-31(29,30)14-17)26-23(18)24(19,2)13-20(25-3)22(15)28/h4-8,13,15,17,19H,9-12,14H2,1-2H3/t15-,17?,19-,24-/m1/s1.

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

(5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 435.55 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).