3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol

C25H29N5O3 — CID 24962814

IUPAC3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol
SMILESCN1CCC(Oc2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)CC1
InChIInChI=1S/C25H29N5O3/c1-29-12-10-20(11-13-29)33-25-27-23(18-6-4-7-19(32)15-18)26-24(28-25)30-14-9-17-5-2-3-8-21(17)22(30)16-31/h2-8,15,20,22,31-32H,9-14,16H2,1H3/t22-/m0/s1
InChIKeyCNPQKQULACOGOW-QFIPXVFZSA-N
MW447.54 g/mol
LogP2.81
Rot. Bonds5

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

3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol (PubChem CID 24962814) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol
PubChem CID24962814
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol
SMILESCN1CCC(Oc2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)CC1
InChIInChI=1S/C25H29N5O3/c1-29-12-10-20(11-13-29)33-25-27-23(18-6-4-7-19(32)15-18)26-24(28-25)30-14-9-17-5-2-3-8-21(17)22(30)16-31/h2-8,15,20,22,31-32H,9-14,16H2,1H3/t22-/m0/s1
InChIKeyCNPQKQULACOGOW-QFIPXVFZSA-N
XLogP2.81
TPSA94.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol 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 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol (CID 24962814) is 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol is CN1CCC(Oc2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)CC1.
What is the InChIKey of 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol?
The InChIKey is CNPQKQULACOGOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-29-12-10-20(11-13-29)33-25-27-23(18-6-4-7-19(32)15-18)26-24(28-25)30-14-9-17-5-2-3-8-21(17)22(30)16-31/h2-8,15,20,22,31-32H,9-14,16H2,1H3/t22-/m0/s1.
What are the key properties of 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol?
3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol has a molecular weight of 447.54 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(1-methylpiperidin-4-yl)oxy-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 24962814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).