4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one

C26H31N7O2 — CID 162360319

IUPAC4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CC(=O)N5)cc2)CC1
InChIInChI=1S/C26H31N7O2/c1-31-11-13-32(14-12-31)24(35)18-5-7-20(8-6-18)28-25-27-17-19-15-21-29-22(34)16-26(9-3-2-4-10-26)33(21)23(19)30-25/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,29,34)(H,27,28,30)
InChIKeyYZVFJIYEYQIHIP-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.56
Rot. Bonds3

About 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one

4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one (PubChem CID 162360319) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one
PubChem CID162360319
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CC(=O)N5)cc2)CC1
InChIInChI=1S/C26H31N7O2/c1-31-11-13-32(14-12-31)24(35)18-5-7-20(8-6-18)28-25-27-17-19-15-21-29-22(34)16-26(9-3-2-4-10-26)33(21)23(19)30-25/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,29,34)(H,27,28,30)
InChIKeyYZVFJIYEYQIHIP-UHFFFAOYSA-N
XLogP3.56
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one 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 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one?
The IUPAC name of 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one (CID 162360319) is 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one.
What is the SMILES notation for 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one?
The canonical SMILES for 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one is CN1CCN(C(=O)c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CC(=O)N5)cc2)CC1.
What is the InChIKey of 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one?
The InChIKey is YZVFJIYEYQIHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-31-11-13-32(14-12-31)24(35)18-5-7-20(8-6-18)28-25-27-17-19-15-21-29-22(34)16-26(9-3-2-4-10-26)33(21)23(19)30-25/h5-8,15,17H,2-4,9-14,16H2,1H3,(H,29,34)(H,27,28,30).
What are the key properties of 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one?
4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one has a molecular weight of 473.58 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylpiperazine-1-carbonyl)anilino]spiro[1,3,5,10-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-one is sourced from PubChem (CID 162360319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).