1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide

C25H28N6O3 — CID 24957312

IUPAC1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)C1
InChIInChI=1S/C25H28N6O3/c26-22(34)18-7-4-11-30(14-18)24-27-23(17-6-3-8-19(33)13-17)28-25(29-24)31-12-10-16-5-1-2-9-20(16)21(31)15-32/h1-3,5-6,8-9,13,18,21,32-33H,4,7,10-12,14-15H2,(H2,26,34)/t18?,21-/m0/s1
InChIKeyFFWLEQTWASJRLN-ZYZRXSCRSA-N
MW460.54 g/mol
LogP2.04
Rot. Bonds5

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

1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide (PubChem CID 24957312) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide
PubChem CID24957312
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)C1
InChIInChI=1S/C25H28N6O3/c26-22(34)18-7-4-11-30(14-18)24-27-23(17-6-3-8-19(33)13-17)28-25(29-24)31-12-10-16-5-1-2-9-20(16)21(31)15-32/h1-3,5-6,8-9,13,18,21,32-33H,4,7,10-12,14-15H2,(H2,26,34)/t18?,21-/m0/s1
InChIKeyFFWLEQTWASJRLN-ZYZRXSCRSA-N
XLogP2.04
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide?
The IUPAC name of 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide (CID 24957312) is 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide is NC(=O)C1CCCN(c2nc(-c3cccc(O)c3)nc(N3CCc4ccccc4[C@@H]3CO)n2)C1.
What is the InChIKey of 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide?
The InChIKey is FFWLEQTWASJRLN-ZYZRXSCRSA-N. The full InChI is InChI=1S/C25H28N6O3/c26-22(34)18-7-4-11-30(14-18)24-27-23(17-6-3-8-19(33)13-17)28-25(29-24)31-12-10-16-5-1-2-9-20(16)21(31)15-32/h1-3,5-6,8-9,13,18,21,32-33H,4,7,10-12,14-15H2,(H2,26,34)/t18?,21-/m0/s1.
What are the key properties of 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide?
1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-6-(3-hydroxyphenyl)-1,3,5-triazin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 24957312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).