N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide

C25H28N4O3 — CID 131971613

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide
SMILESCOc1ccc(C(=O)NCCC(O)CN2CCc3ccccc3C2)cc1-c1cncnc1
InChIInChI=1S/C25H28N4O3/c1-32-24-7-6-19(12-23(24)21-13-26-17-27-14-21)25(31)28-10-8-22(30)16-29-11-9-18-4-2-3-5-20(18)15-29/h2-7,12-14,17,22,30H,8-11,15-16H2,1H3,(H,28,31)
InChIKeyRLOVOKLXURWZJK-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.69
Rot. Bonds8

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide (PubChem CID 131971613) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide
PubChem CID131971613
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide
SMILESCOc1ccc(C(=O)NCCC(O)CN2CCc3ccccc3C2)cc1-c1cncnc1
InChIInChI=1S/C25H28N4O3/c1-32-24-7-6-19(12-23(24)21-13-26-17-27-14-21)25(31)28-10-8-22(30)16-29-11-9-18-4-2-3-5-20(18)15-29/h2-7,12-14,17,22,30H,8-11,15-16H2,1H3,(H,28,31)
InChIKeyRLOVOKLXURWZJK-UHFFFAOYSA-N
XLogP2.69
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide (CID 131971613) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide is COc1ccc(C(=O)NCCC(O)CN2CCc3ccccc3C2)cc1-c1cncnc1.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide?
The InChIKey is RLOVOKLXURWZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-24-7-6-19(12-23(24)21-13-26-17-27-14-21)25(31)28-10-8-22(30)16-29-11-9-18-4-2-3-5-20(18)15-29/h2-7,12-14,17,22,30H,8-11,15-16H2,1H3,(H,28,31).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide has a molecular weight of 432.52 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxybutyl]-4-methoxy-3-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 131971613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).