6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]

C26H28N2O2 — CID 118291249

IUPAC6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
SMILESCC1C2CCc3c(-c4ccccc4)n[nH]c3C2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C26H28N2O2/c1-18-22-13-12-21-23(19-8-4-2-5-9-19)27-28-24(21)25(22,20-10-6-3-7-11-20)14-15-26(18)29-16-17-30-26/h2-11,18,22H,12-17H2,1H3,(H,27,28)
InChIKeyMUFGEPJXUHMMOY-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.10
Rot. Bonds2

About 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]

6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] (PubChem CID 118291249) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole].

Molecular Properties

Compound Name6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
PubChem CID118291249
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
SMILESCC1C2CCc3c(-c4ccccc4)n[nH]c3C2(c2ccccc2)CCC12OCCO2
InChIInChI=1S/C26H28N2O2/c1-18-22-13-12-21-23(19-8-4-2-5-9-19)27-28-24(21)25(22,20-10-6-3-7-11-20)14-15-26(18)29-16-17-30-26/h2-11,18,22H,12-17H2,1H3,(H,27,28)
InChIKeyMUFGEPJXUHMMOY-UHFFFAOYSA-N
XLogP5.10
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]?
The IUPAC name of 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] (CID 118291249) is 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole].
What is the SMILES notation for 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]?
The canonical SMILES for 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] is CC1C2CCc3c(-c4ccccc4)n[nH]c3C2(c2ccccc2)CCC12OCCO2.
What is the InChIKey of 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]?
The InChIKey is MUFGEPJXUHMMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-18-22-13-12-21-23(19-8-4-2-5-9-19)27-28-24(21)25(22,20-10-6-3-7-11-20)14-15-26(18)29-16-17-30-26/h2-11,18,22H,12-17H2,1H3,(H,27,28).
What are the key properties of 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]?
6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] has a molecular weight of 400.52 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole] is sourced from PubChem (CID 118291249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).