6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one

C24H26N4O3 — CID 135871884

IUPAC6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCc4ccccc4C3)c(=O)[nH]2)c1
InChIInChI=1S/C24H26N4O3/c1-16(2)31-20-9-5-8-18(14-20)23-25-24(30)21(26-27-23)10-11-22(29)28-13-12-17-6-3-4-7-19(17)15-28/h3-9,14,16H,10-13,15H2,1-2H3,(H,25,27,30)
InChIKeyJLUMYSXTAQSUOR-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.14
Rot. Bonds6

About 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135871884) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one
PubChem CID135871884
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one
SMILESCC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCc4ccccc4C3)c(=O)[nH]2)c1
InChIInChI=1S/C24H26N4O3/c1-16(2)31-20-9-5-8-18(14-20)23-25-24(30)21(26-27-23)10-11-22(29)28-13-12-17-6-3-4-7-19(17)15-28/h3-9,14,16H,10-13,15H2,1-2H3,(H,25,27,30)
InChIKeyJLUMYSXTAQSUOR-UHFFFAOYSA-N
XLogP3.14
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenyl-4H-1,2,4-triazin-5-one
CID 135872230
ethyl 1-[3-[5-oxo-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperidine-4-carboxylate
CID 135871879
3-(4-but-3-enoxyphenyl)-6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135868382
ethyl 4-[3-[5-oxo-3-(3-prop-2-enoxyphenyl)-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135871909
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazin-5-one
CID 135872406
6-[3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-3-(3-methoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135871904
3-(4-methoxyphenyl)-6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-4H-1,2,4-triazin-5-one
CID 135871697
6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(3-propoxyphenyl)-4H-1,2,4-triazin-5-one
CID 135868503
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-3-[3-(2-ethoxyethoxy)phenyl]-4H-1,2,4-triazin-5-one
CID 135871942
N-cyclopentyl-3-[3-[3-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanamide
CID 135868535
ethyl 4-[3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]propanoyl]piperazine-1-carboxylate
CID 135872155
3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]-6-(3-morpholin-4-yl-3-oxopropyl)-4H-1,2,4-triazin-5-one
CID 135868669

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one (CID 135871884) is 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one is CC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCc4ccccc4C3)c(=O)[nH]2)c1.
What is the InChIKey of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is JLUMYSXTAQSUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16(2)31-20-9-5-8-18(14-20)23-25-24(30)21(26-27-23)10-11-22(29)28-13-12-17-6-3-4-7-19(17)15-28/h3-9,14,16H,10-13,15H2,1-2H3,(H,25,27,30).
What are the key properties of 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one?
6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 418.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(3-propan-2-yloxyphenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135871884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).