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

C22H20N6O2 — CID 24959537

IUPAC3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol
SMILESOC[C@H]1c2ccccc2CCN1c1nc(-c2cccc(O)c2)nc(-n2ccnc2)n1
InChIInChI=1S/C22H20N6O2/c29-13-19-18-7-2-1-4-15(18)8-10-28(19)22-25-20(16-5-3-6-17(30)12-16)24-21(26-22)27-11-9-23-14-27/h1-7,9,11-12,14,19,29-30H,8,10,13H2/t19-/m0/s1
InChIKeyCYODYYYQUASIBQ-IBGZPJMESA-N
MW400.44 g/mol
LogP2.53
Rot. Bonds4

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

3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol (PubChem CID 24959537) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol
PubChem CID24959537
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol
SMILESOC[C@H]1c2ccccc2CCN1c1nc(-c2cccc(O)c2)nc(-n2ccnc2)n1
InChIInChI=1S/C22H20N6O2/c29-13-19-18-7-2-1-4-15(18)8-10-28(19)22-25-20(16-5-3-6-17(30)12-16)24-21(26-22)27-11-9-23-14-27/h1-7,9,11-12,14,19,29-30H,8,10,13H2/t19-/m0/s1
InChIKeyCYODYYYQUASIBQ-IBGZPJMESA-N
XLogP2.53
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-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-imidazol-1-yl-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol (CID 24959537) is 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-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-imidazol-1-yl-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol is OC[C@H]1c2ccccc2CCN1c1nc(-c2cccc(O)c2)nc(-n2ccnc2)n1.
What is the InChIKey of 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol?
The InChIKey is CYODYYYQUASIBQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20N6O2/c29-13-19-18-7-2-1-4-15(18)8-10-28(19)22-25-20(16-5-3-6-17(30)12-16)24-21(26-22)27-11-9-23-14-27/h1-7,9,11-12,14,19,29-30H,8,10,13H2/t19-/m0/s1.
What are the key properties of 3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol?
3-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-imidazol-1-yl-1,3,5-triazin-2-yl]phenol has a molecular weight of 400.44 g/mol, XLogP of 2.53, 4 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-imidazol-1-yl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 24959537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).