3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol

C24H28N6O2 — CID 24962094

IUPAC3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol
SMILESCN1CCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@H]3CO)n2)CC1
InChIInChI=1S/C24H28N6O2/c1-28-11-13-29(14-12-28)23-25-22(18-6-4-7-19(32)15-18)26-24(27-23)30-10-9-17-5-2-3-8-20(17)21(30)16-31/h2-8,15,21,31-32H,9-14,16H2,1H3/t21-/m1/s1
InChIKeyQUQJDONPNDFLEG-OAQYLSRUSA-N
MW432.53 g/mol
LogP2.09
Rot. Bonds4

About 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol

3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol (PubChem CID 24962094) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol
PubChem CID24962094
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol
SMILESCN1CCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@H]3CO)n2)CC1
InChIInChI=1S/C24H28N6O2/c1-28-11-13-29(14-12-28)23-25-22(18-6-4-7-19(32)15-18)26-24(27-23)30-10-9-17-5-2-3-8-20(17)21(30)16-31/h2-8,15,21,31-32H,9-14,16H2,1H3/t21-/m1/s1
InChIKeyQUQJDONPNDFLEG-OAQYLSRUSA-N
XLogP2.09
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol (CID 24962094) is 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol is CN1CCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@H]3CO)n2)CC1.
What is the InChIKey of 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol?
The InChIKey is QUQJDONPNDFLEG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-28-11-13-29(14-12-28)23-25-22(18-6-4-7-19(32)15-18)26-24(27-23)30-10-9-17-5-2-3-8-20(17)21(30)16-31/h2-8,15,21,31-32H,9-14,16H2,1H3/t21-/m1/s1.
What are the key properties of 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol?
3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol has a molecular weight of 432.53 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 24962094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).