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

C23H25N5O4S — CID 71091245

IUPAC3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESO=S1(=O)CCN(c2nc(-c3cccc(O)c3)nc(N3Cc4ccccc4C[C@@H]3CO)n2)CC1
InChIInChI=1S/C23H25N5O4S/c29-15-19-12-16-4-1-2-5-18(16)14-28(19)23-25-21(17-6-3-7-20(30)13-17)24-22(26-23)27-8-10-33(31,32)11-9-27/h1-7,13,19,29-30H,8-12,14-15H2/t19-/m1/s1
InChIKeyBAYQMBXXVZHNLB-LJQANCHMSA-N
MW467.55 g/mol
LogP1.40
Rot. Bonds4

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

3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (PubChem CID 71091245) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
PubChem CID71091245
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESO=S1(=O)CCN(c2nc(-c3cccc(O)c3)nc(N3Cc4ccccc4C[C@@H]3CO)n2)CC1
InChIInChI=1S/C23H25N5O4S/c29-15-19-12-16-4-1-2-5-18(16)14-28(19)23-25-21(17-6-3-7-20(30)13-17)24-22(26-23)27-8-10-33(31,32)11-9-27/h1-7,13,19,29-30H,8-12,14-15H2/t19-/m1/s1
InChIKeyBAYQMBXXVZHNLB-LJQANCHMSA-N
XLogP1.40
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (CID 71091245) is 3-[4-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is O=S1(=O)CCN(c2nc(-c3cccc(O)c3)nc(N3Cc4ccccc4C[C@@H]3CO)n2)CC1.
What is the InChIKey of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is BAYQMBXXVZHNLB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H25N5O4S/c29-15-19-12-16-4-1-2-5-18(16)14-28(19)23-25-21(17-6-3-7-20(30)13-17)24-22(26-23)27-8-10-33(31,32)11-9-27/h1-7,13,19,29-30H,8-12,14-15H2/t19-/m1/s1.
What are the key properties of 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol has a molecular weight of 467.55 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[(3R)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 71091245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).