2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene

C53H85N5O4 — CID 158429852

IUPAC2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene
SMILESC.C.C.C.C.CC.CC.CC.CC.CC1=NC2(C1)CC(C)=N2.CC1=Nc2ccccc2C1.CN1C(=O)C2(C1=O)C(=O)N(C)C2=O.Cc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C9H9N.C7H6N2O4.C7H10N2.C7H8.4C2H6.5CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-7-6-8-4-2-3-5-9(8)10-7;1-8-3(10)7(4(8)11)5(12)9(2)6(7)13;1-5-3-7(8-5)4-6(2)9-7;1-7-5-3-2-4-6-7;4*1-2;;;;;/h1-8H;2-5H,6H2,1H3;1-2H3;3-4H2,1-2H3;2-6H,1H3;4*1-2H3;5*1H4
InChIKeyHBNDSHSPSGJOJU-UHFFFAOYSA-N
MW856.29 g/mol
LogP13.84
Rot. Bonds

About 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene

2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene (PubChem CID 158429852) has the molecular formula C53H85N5O4 and a molecular weight of 856.29 g/mol. Its IUPAC name is 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene.

Molecular Properties

Compound Name2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene
PubChem CID158429852
Molecular FormulaC53H85N5O4
Molecular Weight856.29 g/mol
Exact Mass855.66
IUPAC Name2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene
SMILESC.C.C.C.C.CC.CC.CC.CC.CC1=NC2(C1)CC(C)=N2.CC1=Nc2ccccc2C1.CN1C(=O)C2(C1=O)C(=O)N(C)C2=O.Cc1ccccc1.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C9H9N.C7H6N2O4.C7H10N2.C7H8.4C2H6.5CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-7-6-8-4-2-3-5-9(8)10-7;1-8-3(10)7(4(8)11)5(12)9(2)6(7)13;1-5-3-7(8-5)4-6(2)9-7;1-7-5-3-2-4-6-7;4*1-2;;;;;/h1-8H;2-5H,6H2,1H3;1-2H3;3-4H2,1-2H3;2-6H,1H3;4*1-2H3;5*1H4
InChIKeyHBNDSHSPSGJOJU-UHFFFAOYSA-N
XLogP13.84
TPSA111.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.29
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene 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 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene?
The IUPAC name of 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene (CID 158429852) is 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene.
What is the SMILES notation for 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene?
The canonical SMILES for 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene is C.C.C.C.C.CC.CC.CC.CC.CC1=NC2(C1)CC(C)=N2.CC1=Nc2ccccc2C1.CN1C(=O)C2(C1=O)C(=O)N(C)C2=O.Cc1ccccc1.c1ccc2ccccc2c1.
What is the InChIKey of 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene?
The InChIKey is HBNDSHSPSGJOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H9N.C7H6N2O4.C7H10N2.C7H8.4C2H6.5CH4/c1-2-6-10-8-4-3-7-9(10)5-1;1-7-6-8-4-2-3-5-9(8)10-7;1-8-3(10)7(4(8)11)5(12)9(2)6(7)13;1-5-3-7(8-5)4-6(2)9-7;1-7-5-3-2-4-6-7;4*1-2;;;;;/h1-8H;2-5H,6H2,1H3;1-2H3;3-4H2,1-2H3;2-6H,1H3;4*1-2H3;5*1H4.
What are the key properties of 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene?
2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene has a molecular weight of 856.29 g/mol, XLogP of 13.84, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1,5-diazaspiro[3.3]hepta-1,5-diene;2,6-dimethyl-2,6-diazaspiro[3.3]heptane-1,3,5,7-tetrone;ethane;methane;2-methyl-3H-indole;naphthalene;toluene is sourced from PubChem (CID 158429852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).