[2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

C27H32N4O2 — CID 155554849

IUPAC[2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1c2c(nn1-c1ccc(O)cc1)CCC(NCCc1ccccc1)C2)N1CCCCC1
InChIInChI=1S/C27H32N4O2/c32-23-12-10-22(11-13-23)31-26(27(33)30-17-5-2-6-18-30)24-19-21(9-14-25(24)29-31)28-16-15-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,21,28,32H,2,5-6,9,14-19H2
InChIKeyNKJRGQRURURYMH-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.89
Rot. Bonds6

About [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone

[2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 155554849) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID155554849
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1c2c(nn1-c1ccc(O)cc1)CCC(NCCc1ccccc1)C2)N1CCCCC1
InChIInChI=1S/C27H32N4O2/c32-23-12-10-22(11-13-23)31-26(27(33)30-17-5-2-6-18-30)24-19-21(9-14-25(24)29-31)28-16-15-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,21,28,32H,2,5-6,9,14-19H2
InChIKeyNKJRGQRURURYMH-UHFFFAOYSA-N
XLogP3.89
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone 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-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 155554849) is [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1c2c(nn1-c1ccc(O)cc1)CCC(NCCc1ccccc1)C2)N1CCCCC1.
What is the InChIKey of [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is NKJRGQRURURYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c32-23-12-10-22(11-13-23)31-26(27(33)30-17-5-2-6-18-30)24-19-21(9-14-25(24)29-31)28-16-15-20-7-3-1-4-8-20/h1,3-4,7-8,10-13,21,28,32H,2,5-6,9,14-19H2.
What are the key properties of [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 444.58 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyphenyl)-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155554849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).