7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane

C55H72N10O3 — CID 157426219

IUPAC7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane
SMILESC.CC1CN(Cc2ccccc2)CC1c1nn2c(C34CC5CC(CC(C5)C3)C4)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)[nH]1
InChIInChI=1S/C27H35N5O2.C27H33N5O.CH4/c1-17-14-32(15-18-5-3-2-4-6-18)16-22(17)24-29-25(33)23(30-31-24)13-28-26(34)27-10-19-7-20(11-27)9-21(8-19)12-27;1-17-14-31(15-18-5-3-2-4-6-18)16-22(17)24-29-25(33)23-13-28-26(32(23)30-24)27-10-19-7-20(11-27)9-21(8-19)12-27;/h2-6,17,19-22H,7-16H2,1H3,(H,28,34)(H,29,31,33);2-6,13,17,19-22H,7-12,14-16H2,1H3,(H,29,30,33);1H4
InChIKeyBPZJBLPKBVEKCV-UHFFFAOYSA-N
MW921.25 g/mol
LogP7.99
Rot. Bonds10

About 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane

7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane (PubChem CID 157426219) has the molecular formula C55H72N10O3 and a molecular weight of 921.25 g/mol. Its IUPAC name is 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane.

Molecular Properties

Compound Name7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane
PubChem CID157426219
Molecular FormulaC55H72N10O3
Molecular Weight921.25 g/mol
Exact Mass920.58
IUPAC Name7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane
SMILESC.CC1CN(Cc2ccccc2)CC1c1nn2c(C34CC5CC(CC(C5)C3)C4)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)[nH]1
InChIInChI=1S/C27H35N5O2.C27H33N5O.CH4/c1-17-14-32(15-18-5-3-2-4-6-18)16-22(17)24-29-25(33)23(30-31-24)13-28-26(34)27-10-19-7-20(11-27)9-21(8-19)12-27;1-17-14-31(15-18-5-3-2-4-6-18)16-22(17)24-29-25(33)23-13-28-26(32(23)30-24)27-10-19-7-20(11-27)9-21(8-19)12-27;/h2-6,17,19-22H,7-16H2,1H3,(H,28,34)(H,29,31,33);2-6,13,17,19-22H,7-12,14-16H2,1H3,(H,29,30,33);1H4
InChIKeyBPZJBLPKBVEKCV-UHFFFAOYSA-N
XLogP7.99
TPSA157.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.25
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane with MolForge

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Related Compounds

2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136952711
6-(aminomethyl)-3-(1-benzyl-4-methylpyrrolidin-3-yl)-4H-1,2,4-triazin-5-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(5-chloro-2-methylphenyl)-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]-5-chloro-2-methylbenzamide;5-chloro-2-methylbenzoyl chloride;N,N-diethylethanamine;methane
CID 159744480
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-(oxan-4-yl)-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]oxane-4-carboxamide;(2,5-dioxopyrrolidin-1-yl) oxane-4-carboxylate;methane
CID 158329160
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-[2-(trifluoromethyl)phenyl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621689
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane
CID 158432315
2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621736
2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621747
7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol
CID 158917800
7-(1-hydroxypentan-3-yl)-2-[1-(1H-imidazol-2-ylmethyl)-4-methylpyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 137058054
N-[[4-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
CID 4656743
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653

Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane?
The IUPAC name of 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane (CID 157426219) is 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane.
What is the SMILES notation for 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane?
The canonical SMILES for 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane is C.CC1CN(Cc2ccccc2)CC1c1nn2c(C34CC5CC(CC(C5)C3)C4)ncc2c(=O)[nH]1.CC1CN(Cc2ccccc2)CC1c1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)c(=O)[nH]1.
What is the InChIKey of 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane?
The InChIKey is BPZJBLPKBVEKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2.C27H33N5O.CH4/c1-17-14-32(15-18-5-3-2-4-6-18)16-22(17)24-29-25(33)23(30-31-24)13-28-26(34)27-10-19-7-20(11-27)9-21(8-19)12-27;1-17-14-31(15-18-5-3-2-4-6-18)16-22(17)24-29-25(33)23-13-28-26(32(23)30-24)27-10-19-7-20(11-27)9-21(8-19)12-27;/h2-6,17,19-22H,7-16H2,1H3,(H,28,34)(H,29,31,33);2-6,13,17,19-22H,7-12,14-16H2,1H3,(H,29,30,33);1H4.
What are the key properties of 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane?
7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane has a molecular weight of 921.25 g/mol, XLogP of 7.99, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantyl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-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]adamantane-1-carboxamide;methane is sourced from PubChem (CID 157426219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).