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

C25H30N6O2 — CID 24957690

IUPAC3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESCC1CN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)CC(C)N1
InChIInChI=1S/C25H30N6O2/c1-16-13-30(14-17(2)26-16)24-27-23(19-7-5-8-20(33)12-19)28-25(29-24)31-11-10-18-6-3-4-9-21(18)22(31)15-32/h3-9,12,16-17,22,26,32-33H,10-11,13-15H2,1-2H3/t16?,17?,22-/m0/s1
InChIKeyCWNWZZJXMYUNRH-XWTGJVNOSA-N
MW446.56 g/mol
LogP2.53
Rot. Bonds4

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

3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (PubChem CID 24957690) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
PubChem CID24957690
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESCC1CN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)CC(C)N1
InChIInChI=1S/C25H30N6O2/c1-16-13-30(14-17(2)26-16)24-27-23(19-7-5-8-20(33)12-19)28-25(29-24)31-11-10-18-6-3-4-9-21(18)22(31)15-32/h3-9,12,16-17,22,26,32-33H,10-11,13-15H2,1-2H3/t16?,17?,22-/m0/s1
InChIKeyCWNWZZJXMYUNRH-XWTGJVNOSA-N
XLogP2.53
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (CID 24957690) is 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is CC1CN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)CC(C)N1.
What is the InChIKey of 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is CWNWZZJXMYUNRH-XWTGJVNOSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-16-13-30(14-17(2)26-16)24-27-23(19-7-5-8-20(33)12-19)28-25(29-24)31-11-10-18-6-3-4-9-21(18)22(31)15-32/h3-9,12,16-17,22,26,32-33H,10-11,13-15H2,1-2H3/t16?,17?,22-/m0/s1.
What are the key properties of 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol has a molecular weight of 446.56 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylpiperazin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 24957690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).