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

C28H32N4O3 — CID 155552895

IUPAC[5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc3c(c1)OCO3)CC2)N1CCCCC1
InChIInChI=1S/C28H32N4O3/c33-28(31-15-5-2-6-16-31)27-23-18-21(10-11-24(23)32(30-27)22-7-3-1-4-8-22)29-14-13-20-9-12-25-26(17-20)35-19-34-25/h1,3-4,7-9,12,17,21,29H,2,5-6,10-11,13-16,18-19H2
InChIKeyHHIOBJOYKBVZHL-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.92
Rot. Bonds6

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

[5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 155552895) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID155552895
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name[5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc3c(c1)OCO3)CC2)N1CCCCC1
InChIInChI=1S/C28H32N4O3/c33-28(31-15-5-2-6-16-31)27-23-18-21(10-11-24(23)32(30-27)22-7-3-1-4-8-22)29-14-13-20-9-12-25-26(17-20)35-19-34-25/h1,3-4,7-9,12,17,21,29H,2,5-6,10-11,13-16,18-19H2
InChIKeyHHIOBJOYKBVZHL-UHFFFAOYSA-N
XLogP3.92
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 155552895) is [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ccc3c(c1)OCO3)CC2)N1CCCCC1.
What is the InChIKey of [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is HHIOBJOYKBVZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c33-28(31-15-5-2-6-16-31)27-23-18-21(10-11-24(23)32(30-27)22-7-3-1-4-8-22)29-14-13-20-9-12-25-26(17-20)35-19-34-25/h1,3-4,7-9,12,17,21,29H,2,5-6,10-11,13-16,18-19H2.
What are the key properties of [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 472.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 155552895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).