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

C23H26N6O2 — CID 69188801

IUPAC3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESNC1CCCN1c1nc(-c2cccc(O)c2)nc(N2CCc3ccccc3C2CO)n1
InChIInChI=1S/C23H26N6O2/c24-20-9-4-11-29(20)23-26-21(16-6-3-7-17(31)13-16)25-22(27-23)28-12-10-15-5-1-2-8-18(15)19(28)14-30/h1-3,5-8,13,19-20,30-31H,4,9-12,14,24H2
InChIKeyHCLXQDJLTDLOHJ-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.23
Rot. Bonds4

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

3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (PubChem CID 69188801) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
PubChem CID69188801
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESNC1CCCN1c1nc(-c2cccc(O)c2)nc(N2CCc3ccccc3C2CO)n1
InChIInChI=1S/C23H26N6O2/c24-20-9-4-11-29(20)23-26-21(16-6-3-7-17(31)13-16)25-22(27-23)28-12-10-15-5-1-2-8-18(15)19(28)14-30/h1-3,5-8,13,19-20,30-31H,4,9-12,14,24H2
InChIKeyHCLXQDJLTDLOHJ-UHFFFAOYSA-N
XLogP2.23
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (CID 69188801) is 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is NC1CCCN1c1nc(-c2cccc(O)c2)nc(N2CCc3ccccc3C2CO)n1.
What is the InChIKey of 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is HCLXQDJLTDLOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c24-20-9-4-11-29(20)23-26-21(16-6-3-7-17(31)13-16)25-22(27-23)28-12-10-15-5-1-2-8-18(15)19(28)14-30/h1-3,5-8,13,19-20,30-31H,4,9-12,14,24H2.
What are the key properties of 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol has a molecular weight of 418.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminopyrrolidin-1-yl)-6-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 69188801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).