6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one

C30H34N6O2 — CID 142961602

IUPAC6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one
SMILESC=CCCCc1[nH]c(=O)n(C2CCN(Cc3ccc(-c4n[nH]c(=O)nc4-c4ccccc4)cc3)CC2)c1C
InChIInChI=1S/C30H34N6O2/c1-3-4-6-11-26-21(2)36(30(38)31-26)25-16-18-35(19-17-25)20-22-12-14-24(15-13-22)28-27(32-29(37)34-33-28)23-9-7-5-8-10-23/h3,5,7-10,12-15,25H,1,4,6,11,16-20H2,2H3,(H,31,38)(H,32,34,37)
InChIKeyOSCQKWWJLCIEGU-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.64
Rot. Bonds9

About 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one

6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one (PubChem CID 142961602) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one
PubChem CID142961602
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one
SMILESC=CCCCc1[nH]c(=O)n(C2CCN(Cc3ccc(-c4n[nH]c(=O)nc4-c4ccccc4)cc3)CC2)c1C
InChIInChI=1S/C30H34N6O2/c1-3-4-6-11-26-21(2)36(30(38)31-26)25-16-18-35(19-17-25)20-22-12-14-24(15-13-22)28-27(32-29(37)34-33-28)23-9-7-5-8-10-23/h3,5,7-10,12-15,25H,1,4,6,11,16-20H2,2H3,(H,31,38)(H,32,34,37)
InChIKeyOSCQKWWJLCIEGU-UHFFFAOYSA-N
XLogP4.64
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one with MolForge

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Related Compounds

3-[1-[[4-(3-oxo-6-phenyl-2H-1,2,4-triazin-5-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58853495
3-[1-[[4-(5,6-dimethyl-3-phenylpyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-5-methyl-4-[(Z)-prop-1-enyl]-1H-imidazol-2-one
CID 142818925
2-amino-6-[4-[[4-(5-ethyl-4-methyl-2-oxo-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile;prop-1-ene
CID 142961682
3-[1-[[4-(7-amino-6-hydrazinyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-4,5-dimethyl-1H-imidazol-2-one
CID 142819040
3-[1-[[4-[6-phenyl-3-(4-phenylphenyl)-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11273535
3-[1-[[4-[7-(1-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103118
3-[1-[[4-[5-(hydroxymethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10174542
3-[1-[[4-[3-(1-methylpyrazol-4-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11227585
3-[1-[[4-(6-oxo-2-phenyl-1H-pyrazin-3-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 10152003
2-(methylamino)-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
CID 11237628
5-(4-chlorophenyl)-4-methyl-3-[1-(2-phenylethyl)piperidin-4-yl]-1H-imidazol-2-one
CID 21465541
3-[1-[[4-[3-(oxolan-3-yl)-6-phenyl-1,2,4-triazin-5-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;2,2,2-trifluoroacetic acid
CID 11169708

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one (CID 142961602) is 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one is C=CCCCc1[nH]c(=O)n(C2CCN(Cc3ccc(-c4n[nH]c(=O)nc4-c4ccccc4)cc3)CC2)c1C.
What is the InChIKey of 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one?
The InChIKey is OSCQKWWJLCIEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-3-4-6-11-26-21(2)36(30(38)31-26)25-16-18-35(19-17-25)20-22-12-14-24(15-13-22)28-27(32-29(37)34-33-28)23-9-7-5-8-10-23/h3,5,7-10,12-15,25H,1,4,6,11,16-20H2,2H3,(H,31,38)(H,32,34,37).
What are the key properties of 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one?
6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one has a molecular weight of 510.64 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-(4-methyl-2-oxo-5-pent-4-enyl-1H-imidazol-3-yl)piperidin-1-yl]methyl]phenyl]-5-phenyl-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 142961602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).