6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C69H75N15O6 — CID 158884017

IUPAC6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccccc2)c(=O)[nH]1.O=C(O)c1ccccc1
InChIInChI=1S/C23H25N5O2.C23H23N5O.C16H21N5O.C7H6O2/c1-16-13-28(14-17-8-4-2-5-9-17)15-19(16)21-25-23(30)20(26-27-21)12-24-22(29)18-10-6-3-7-11-18;1-16-13-27(14-17-8-4-2-5-9-17)15-19(16)21-25-23(29)20-12-24-22(28(20)26-21)18-10-6-3-7-11-18;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;8-7(9)6-4-2-1-3-5-6/h2-11,16,19H,12-15H2,1H3,(H,24,29)(H,25,27,30);2-12,16,19H,13-15H2,1H3,(H,25,26,29);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-5H,(H,8,9)
InChIKeyJDJQSHFPTNYIIJ-UHFFFAOYSA-N
MW1210.46 g/mol
LogP7.89
Rot. Bonds15

About 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 158884017) has the molecular formula C69H75N15O6 and a molecular weight of 1210.46 g/mol. Its IUPAC name is 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID158884017
Molecular FormulaC69H75N15O6
Molecular Weight1210.46 g/mol
Exact Mass1209.60
IUPAC Name6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccccc2)c(=O)[nH]1.O=C(O)c1ccccc1
InChIInChI=1S/C23H25N5O2.C23H23N5O.C16H21N5O.C7H6O2/c1-16-13-28(14-17-8-4-2-5-9-17)15-19(16)21-25-23(30)20(26-27-21)12-24-22(29)18-10-6-3-7-11-18;1-16-13-27(14-17-8-4-2-5-9-17)15-19(16)21-25-23(29)20-12-24-22(28(20)26-21)18-10-6-3-7-11-18;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;8-7(9)6-4-2-1-3-5-6/h2-11,16,19H,12-15H2,1H3,(H,24,29)(H,25,27,30);2-12,16,19H,13-15H2,1H3,(H,25,26,29);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-5H,(H,8,9)
InChIKeyJDJQSHFPTNYIIJ-UHFFFAOYSA-N
XLogP7.89
TPSA282.47 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001210.46
LogP ≤ 57.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

7-(4,4-difluorocyclohexyl)-2-[1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(4,4-difluorocyclohexyl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-fluorobenzaldehyde
CID 158345728
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-2-(trifluoromethyl)benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(trifluoromethyl)benzoic acid
CID 159883204
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4,4-difluorocyclohexane-1-carboxylate;methane
CID 160324915
CID 160634168
CID 160634168
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]-4,4-difluorocyclohexane-1-carboxamide;(2,5-dioxopyrrolidin-1-yl) 4,4-difluorocyclohexane-1-carboxylate
CID 161517424
CID 161862947
CID 161862947
2-[(2S)-1-(2-phenyl-2-piperidin-1-ylacetyl)pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
CID 59372549
2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
CID 59668727
2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
CID 59669037
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 67464727
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[4-(hydroxymethyl)benzoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68607437
2-[(2S)-1-[(2R)-2-cyclohexa-1,3-dien-1-yl-2-piperidin-1-ylacetyl]pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxylic acid
CID 70986114

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 158884017) is 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CC1CN(Cc2ccccc2)CC1c1nn2c(-c3ccccc3)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CN)c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)c2ccccc2)c(=O)[nH]1.O=C(O)c1ccccc1.
What is the InChIKey of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is JDJQSHFPTNYIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.C23H23N5O.C16H21N5O.C7H6O2/c1-16-13-28(14-17-8-4-2-5-9-17)15-19(16)21-25-23(30)20(26-27-21)12-24-22(29)18-10-6-3-7-11-18;1-16-13-27(14-17-8-4-2-5-9-17)15-19(16)21-25-23(29)20-12-24-22(28(20)26-21)18-10-6-3-7-11-18;1-11-8-21(9-12-5-3-2-4-6-12)10-13(11)15-18-16(22)14(7-17)19-20-15;8-7(9)6-4-2-1-3-5-6/h2-11,16,19H,12-15H2,1H3,(H,24,29)(H,25,27,30);2-12,16,19H,13-15H2,1H3,(H,25,26,29);2-6,11,13H,7-10,17H2,1H3,(H,18,20,22);1-5H,(H,8,9).
What are the key properties of 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 1210.46 g/mol, XLogP of 7.89, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;benzoic acid;N-[[3-(1-benzyl-4-methylpyrrolidin-3-yl)-5-oxo-4H-1,2,4-triazin-6-yl]methyl]benzamide;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-phenyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 158884017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).