9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]

C22H28N2O2 — CID 118291993

IUPAC9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]
SMILESCC1C2CCc3cnn(C)c3C2(Cc2ccccc2)CCC12OCCO2
InChIInChI=1S/C22H28N2O2/c1-16-19-9-8-18-15-23-24(2)20(18)21(19,14-17-6-4-3-5-7-17)10-11-22(16)25-12-13-26-22/h3-7,15-16,19H,8-14H2,1-2H3
InChIKeyIFZRLDYJHZCCJL-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.64
Rot. Bonds2

About 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]

9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole] (PubChem CID 118291993) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole].

Molecular Properties

Compound Name9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]
PubChem CID118291993
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]
SMILESCC1C2CCc3cnn(C)c3C2(Cc2ccccc2)CCC12OCCO2
InChIInChI=1S/C22H28N2O2/c1-16-19-9-8-18-15-23-24(2)20(18)21(19,14-17-6-4-3-5-7-17)10-11-22(16)25-12-13-26-22/h3-7,15-16,19H,8-14H2,1-2H3
InChIKeyIFZRLDYJHZCCJL-UHFFFAOYSA-N
XLogP3.64
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]?
The IUPAC name of 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole] (CID 118291993) is 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole].
What is the SMILES notation for 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]?
The canonical SMILES for 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole] is CC1C2CCc3cnn(C)c3C2(Cc2ccccc2)CCC12OCCO2.
What is the InChIKey of 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]?
The InChIKey is IFZRLDYJHZCCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16-19-9-8-18-15-23-24(2)20(18)21(19,14-17-6-4-3-5-7-17)10-11-22(16)25-12-13-26-22/h3-7,15-16,19H,8-14H2,1-2H3.
What are the key properties of 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]?
9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole] has a molecular weight of 352.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole] is sourced from PubChem (CID 118291993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).