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

C29H36N6O2 — CID 69188161

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESOC[C@H]1Cc2ccccc2CN1c1nc(-c2cccc(O)c2)nc(N2CCN(C3CCCCC3)CC2)n1
InChIInChI=1S/C29H36N6O2/c36-20-25-17-21-7-4-5-8-23(21)19-35(25)29-31-27(22-9-6-12-26(37)18-22)30-28(32-29)34-15-13-33(14-16-34)24-10-2-1-3-11-24/h4-9,12,18,24-25,36-37H,1-3,10-11,13-17,19-20H2/t25-/m1/s1
InChIKeyKASRURPYXUKVBI-RUZDIDTESA-N
MW500.65 g/mol
LogP3.62
Rot. Bonds5

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

3-[4-(4-cyclohexylpiperazin-1-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (PubChem CID 69188161) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
PubChem CID69188161
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESOC[C@H]1Cc2ccccc2CN1c1nc(-c2cccc(O)c2)nc(N2CCN(C3CCCCC3)CC2)n1
InChIInChI=1S/C29H36N6O2/c36-20-25-17-21-7-4-5-8-23(21)19-35(25)29-31-27(22-9-6-12-26(37)18-22)30-28(32-29)34-15-13-33(14-16-34)24-10-2-1-3-11-24/h4-9,12,18,24-25,36-37H,1-3,10-11,13-17,19-20H2/t25-/m1/s1
InChIKeyKASRURPYXUKVBI-RUZDIDTESA-N
XLogP3.62
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (CID 69188161) is 3-[4-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is OC[C@H]1Cc2ccccc2CN1c1nc(-c2cccc(O)c2)nc(N2CCN(C3CCCCC3)CC2)n1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is KASRURPYXUKVBI-RUZDIDTESA-N. The full InChI is InChI=1S/C29H36N6O2/c36-20-25-17-21-7-4-5-8-23(21)19-35(25)29-31-27(22-9-6-12-26(37)18-22)30-28(32-29)34-15-13-33(14-16-34)24-10-2-1-3-11-24/h4-9,12,18,24-25,36-37H,1-3,10-11,13-17,19-20H2/t25-/m1/s1.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
3-[4-(4-cyclohexylpiperazin-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 500.65 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylpiperazin-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 69188161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).