2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane

C27H40N2 — CID 145044383

IUPAC2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane
SMILESCC.CC1C=CC=C(C(C2=CC=CCC=C2)N2CCCC3(CCNCC3)C2)C=C1
InChIInChI=1S/C25H34N2.C2H6/c1-21-8-6-11-23(13-12-21)24(22-9-4-2-3-5-10-22)27-19-7-14-25(20-27)15-17-26-18-16-25;1-2/h2,4-6,8-13,21,24,26H,3,7,14-20H2,1H3;1-2H3
InChIKeyHLLVMXBYTHWJIS-UHFFFAOYSA-N
MW392.63 g/mol
LogP5.98
Rot. Bonds3

About 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane

2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane (PubChem CID 145044383) has the molecular formula C27H40N2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane.

Molecular Properties

Compound Name2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane
PubChem CID145044383
Molecular FormulaC27H40N2
Molecular Weight392.63 g/mol
Exact Mass392.32
IUPAC Name2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane
SMILESCC.CC1C=CC=C(C(C2=CC=CCC=C2)N2CCCC3(CCNCC3)C2)C=C1
InChIInChI=1S/C25H34N2.C2H6/c1-21-8-6-11-23(13-12-21)24(22-9-4-2-3-5-10-22)27-19-7-14-25(20-27)15-17-26-18-16-25;1-2/h2,4-6,8-13,21,24,26H,3,7,14-20H2,1H3;1-2H3
InChIKeyHLLVMXBYTHWJIS-UHFFFAOYSA-N
XLogP5.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane 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-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane?
The IUPAC name of 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane (CID 145044383) is 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane.
What is the SMILES notation for 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane?
The canonical SMILES for 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane is CC.CC1C=CC=C(C(C2=CC=CCC=C2)N2CCCC3(CCNCC3)C2)C=C1.
What is the InChIKey of 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane?
The InChIKey is HLLVMXBYTHWJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2.C2H6/c1-21-8-6-11-23(13-12-21)24(22-9-4-2-3-5-10-22)27-19-7-14-25(20-27)15-17-26-18-16-25;1-2/h2,4-6,8-13,21,24,26H,3,7,14-20H2,1H3;1-2H3.
What are the key properties of 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane?
2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane has a molecular weight of 392.63 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohepta-1,3,6-trien-1-yl-(5-methylcyclohepta-1,3,6-trien-1-yl)methyl]-2,9-diazaspiro[5.5]undecane;ethane is sourced from PubChem (CID 145044383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).