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

C25H30N6O2 — CID 69189338

IUPAC3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESNCC1CCN(c2nc(-c3cccc(O)c3)nc(N3Cc4ccccc4C[C@@H]3CO)n2)CC1
InChIInChI=1S/C25H30N6O2/c26-14-17-8-10-30(11-9-17)24-27-23(19-6-3-7-22(33)13-19)28-25(29-24)31-15-20-5-2-1-4-18(20)12-21(31)16-32/h1-7,13,17,21,32-33H,8-12,14-16,26H2/t21-/m1/s1
InChIKeyQTTXXHNHBVHWLB-OAQYLSRUSA-N
MW446.56 g/mol
LogP2.34
Rot. Bonds5

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

3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (PubChem CID 69189338) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
PubChem CID69189338
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESNCC1CCN(c2nc(-c3cccc(O)c3)nc(N3Cc4ccccc4C[C@@H]3CO)n2)CC1
InChIInChI=1S/C25H30N6O2/c26-14-17-8-10-30(11-9-17)24-27-23(19-6-3-7-22(33)13-19)28-25(29-24)31-15-20-5-2-1-4-18(20)12-21(31)16-32/h1-7,13,17,21,32-33H,8-12,14-16,26H2/t21-/m1/s1
InChIKeyQTTXXHNHBVHWLB-OAQYLSRUSA-N
XLogP2.34
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(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-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (CID 69189338) is 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is NCC1CCN(c2nc(-c3cccc(O)c3)nc(N3Cc4ccccc4C[C@@H]3CO)n2)CC1.
What is the InChIKey of 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is QTTXXHNHBVHWLB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N6O2/c26-14-17-8-10-30(11-9-17)24-27-23(19-6-3-7-22(33)13-19)28-25(29-24)31-15-20-5-2-1-4-18(20)12-21(31)16-32/h1-7,13,17,21,32-33H,8-12,14-16,26H2/t21-/m1/s1.
What are the key properties of 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(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 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(aminomethyl)piperidin-1-yl]-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 69189338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).