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

C24H30N6O — CID 146641812

IUPAC[5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ncc[nH]1)CC2)N1CCCCC1
InChIInChI=1S/C24H30N6O/c31-24(29-15-5-2-6-16-29)23-20-17-18(25-12-11-22-26-13-14-27-22)9-10-21(20)30(28-23)19-7-3-1-4-8-19/h1,3-4,7-8,13-14,18,25H,2,5-6,9-12,15-17H2,(H,26,27)
InChIKeyYZVOURSTUXWJQT-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.91
Rot. Bonds6

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

[5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 146641812) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
PubChem CID146641812
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name[5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ncc[nH]1)CC2)N1CCCCC1
InChIInChI=1S/C24H30N6O/c31-24(29-15-5-2-6-16-29)23-20-17-18(25-12-11-22-26-13-14-27-22)9-10-21(20)30(28-23)19-7-3-1-4-8-19/h1,3-4,7-8,13-14,18,25H,2,5-6,9-12,15-17H2,(H,26,27)
InChIKeyYZVOURSTUXWJQT-UHFFFAOYSA-N
XLogP2.91
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone (CID 146641812) is [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nn(-c2ccccc2)c2c1CC(NCCc1ncc[nH]1)CC2)N1CCCCC1.
What is the InChIKey of [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is YZVOURSTUXWJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c31-24(29-15-5-2-6-16-29)23-20-17-18(25-12-11-22-26-13-14-27-22)9-10-21(20)30(28-23)19-7-3-1-4-8-19/h1,3-4,7-8,13-14,18,25H,2,5-6,9-12,15-17H2,(H,26,27).
What are the key properties of [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone?
[5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 418.55 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(1H-imidazol-2-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 146641812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).