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

C24H28N6O2 — CID 24960641

IUPAC3-[4-(3-aminopiperidin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESNC1CCCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)C1
InChIInChI=1S/C24H28N6O2/c25-18-7-4-11-29(14-18)23-26-22(17-6-3-8-19(32)13-17)27-24(28-23)30-12-10-16-5-1-2-9-20(16)21(30)15-31/h1-3,5-6,8-9,13,18,21,31-32H,4,7,10-12,14-15,25H2/t18?,21-/m0/s1
InChIKeyPOORKCUCRZWHRN-ZYZRXSCRSA-N
MW432.53 g/mol
LogP2.27
Rot. Bonds4

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

3-[4-(3-aminopiperidin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (PubChem CID 24960641) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 3-[4-(3-aminopiperidin-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-aminopiperidin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
PubChem CID24960641
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name3-[4-(3-aminopiperidin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol
SMILESNC1CCCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)C1
InChIInChI=1S/C24H28N6O2/c25-18-7-4-11-29(14-18)23-26-22(17-6-3-8-19(32)13-17)27-24(28-23)30-12-10-16-5-1-2-9-20(16)21(30)15-31/h1-3,5-6,8-9,13,18,21,31-32H,4,7,10-12,14-15,25H2/t18?,21-/m0/s1
InChIKeyPOORKCUCRZWHRN-ZYZRXSCRSA-N
XLogP2.27
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopiperidin-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-aminopiperidin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol (CID 24960641) is 3-[4-(3-aminopiperidin-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-aminopiperidin-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-aminopiperidin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol is NC1CCCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)C1.
What is the InChIKey of 3-[4-(3-aminopiperidin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
The InChIKey is POORKCUCRZWHRN-ZYZRXSCRSA-N. The full InChI is InChI=1S/C24H28N6O2/c25-18-7-4-11-29(14-18)23-26-22(17-6-3-8-19(32)13-17)27-24(28-23)30-12-10-16-5-1-2-9-20(16)21(30)15-31/h1-3,5-6,8-9,13,18,21,31-32H,4,7,10-12,14-15,25H2/t18?,21-/m0/s1.
What are the key properties of 3-[4-(3-aminopiperidin-1-yl)-6-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]phenol?
3-[4-(3-aminopiperidin-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 432.53 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopiperidin-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 24960641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).