3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one

C26H34N4O — CID 169226925

IUPAC3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one
SMILESCC1=C(C2CCN(CC3CCC(n4cc5cc(N)ccc5n4)CC3)CC2)C=CCC1=O
InChIInChI=1S/C26H34N4O/c1-18-24(3-2-4-26(18)31)20-11-13-29(14-12-20)16-19-5-8-23(9-6-19)30-17-21-15-22(27)7-10-25(21)28-30/h2-3,7,10,15,17,19-20,23H,4-6,8-9,11-14,16,27H2,1H3
InChIKeyWZGFNJSCNZOGFJ-UHFFFAOYSA-N
MW418.59 g/mol
LogP4.91
Rot. Bonds4

About 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one

3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one (PubChem CID 169226925) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one
PubChem CID169226925
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one
SMILESCC1=C(C2CCN(CC3CCC(n4cc5cc(N)ccc5n4)CC3)CC2)C=CCC1=O
InChIInChI=1S/C26H34N4O/c1-18-24(3-2-4-26(18)31)20-11-13-29(14-12-20)16-19-5-8-23(9-6-19)30-17-21-15-22(27)7-10-25(21)28-30/h2-3,7,10,15,17,19-20,23H,4-6,8-9,11-14,16,27H2,1H3
InChIKeyWZGFNJSCNZOGFJ-UHFFFAOYSA-N
XLogP4.91
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-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 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one?
The IUPAC name of 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one (CID 169226925) is 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one is CC1=C(C2CCN(CC3CCC(n4cc5cc(N)ccc5n4)CC3)CC2)C=CCC1=O.
What is the InChIKey of 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one?
The InChIKey is WZGFNJSCNZOGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O/c1-18-24(3-2-4-26(18)31)20-11-13-29(14-12-20)16-19-5-8-23(9-6-19)30-17-21-15-22(27)7-10-25(21)28-30/h2-3,7,10,15,17,19-20,23H,4-6,8-9,11-14,16,27H2,1H3.
What are the key properties of 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one?
3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one has a molecular weight of 418.59 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(5-aminoindazol-2-yl)cyclohexyl]methyl]piperidin-4-yl]-2-methylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 169226925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).