4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane

C24H32N2O2 — CID 142958453

IUPAC4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
SMILESCC.Cc1ccc(-n2ncc3c2C=C2CCC4(OCCC(C)O4)C2(C)C3)cc1
InChIInChI=1S/C22H26N2O2.C2H6/c1-15-4-6-19(7-5-15)24-20-12-18-8-10-22(25-11-9-16(2)26-22)21(18,3)13-17(20)14-23-24;1-2/h4-7,12,14,16H,8-11,13H2,1-3H3;1-2H3
InChIKeyFPDAMDPGACDVPC-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.47
Rot. Bonds1

About 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane

4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane (PubChem CID 142958453) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane.

Molecular Properties

Compound Name4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
PubChem CID142958453
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
SMILESCC.Cc1ccc(-n2ncc3c2C=C2CCC4(OCCC(C)O4)C2(C)C3)cc1
InChIInChI=1S/C22H26N2O2.C2H6/c1-15-4-6-19(7-5-15)24-20-12-18-8-10-22(25-11-9-16(2)26-22)21(18,3)13-17(20)14-23-24;1-2/h4-7,12,14,16H,8-11,13H2,1-3H3;1-2H3
InChIKeyFPDAMDPGACDVPC-UHFFFAOYSA-N
XLogP5.47
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane?
The IUPAC name of 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane (CID 142958453) is 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane.
What is the SMILES notation for 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane?
The canonical SMILES for 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane is CC.Cc1ccc(-n2ncc3c2C=C2CCC4(OCCC(C)O4)C2(C)C3)cc1.
What is the InChIKey of 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane?
The InChIKey is FPDAMDPGACDVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2.C2H6/c1-15-4-6-19(7-5-15)24-20-12-18-8-10-22(25-11-9-16(2)26-22)21(18,3)13-17(20)14-23-24;1-2/h4-7,12,14,16H,8-11,13H2,1-3H3;1-2H3.
What are the key properties of 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane?
4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane has a molecular weight of 380.53 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane is sourced from PubChem (CID 142958453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).