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

C27H32N4O2 — CID 146641788

IUPAC[5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1cccc(O)c1)CC2)N1CCCCC1
InChIInChI=1S/C27H32N4O2/c32-23-11-7-8-20(18-23)14-15-28-21-12-13-25-24(19-21)26(27(33)30-16-5-2-6-17-30)29-31(25)22-9-3-1-4-10-22/h1,3-4,7-11,18,21,28,32H,2,5-6,12-17,19H2
InChIKeyVTLIUVKSLLYGQP-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.89
Rot. Bonds6

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

[5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 146641788) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID146641788
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1cccc(O)c1)CC2)N1CCCCC1
InChIInChI=1S/C27H32N4O2/c32-23-11-7-8-20(18-23)14-15-28-21-12-13-25-24(19-21)26(27(33)30-16-5-2-6-17-30)29-31(25)22-9-3-1-4-10-22/h1,3-4,7-11,18,21,28,32H,2,5-6,12-17,19H2
InChIKeyVTLIUVKSLLYGQP-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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 146641788) is [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1cccc(O)c1)CC2)N1CCCCC1.
What is the InChIKey of [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is VTLIUVKSLLYGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c32-23-11-7-8-20(18-23)14-15-28-21-12-13-25-24(19-21)26(27(33)30-16-5-2-6-17-30)29-31(25)22-9-3-1-4-10-22/h1,3-4,7-11,18,21,28,32H,2,5-6,12-17,19H2.
What are the key properties of [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-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 [5-[2-(3-hydroxyphenyl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146641788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).