N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide

C24H31N5O4 — CID 169489965

IUPACN-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
SMILESCC(=O)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC1)C2=O
InChIInChI=1S/C24H31N5O4/c1-17(19-6-4-3-5-7-19)12-22(31)27-10-8-24(33,9-11-27)15-28-16-25-29-14-20(26-18(2)30)13-21(29)23(28)32/h3-7,13-14,17,25,33H,8-12,15-16H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyUUSYJGRYVPKJQM-QGZVFWFLSA-N
MW453.54 g/mol
LogP1.95
Rot. Bonds6

About N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide

N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide (PubChem CID 169489965) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
PubChem CID169489965
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC NameN-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
SMILESCC(=O)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC1)C2=O
InChIInChI=1S/C24H31N5O4/c1-17(19-6-4-3-5-7-19)12-22(31)27-10-8-24(33,9-11-27)15-28-16-25-29-14-20(26-18(2)30)13-21(29)23(28)32/h3-7,13-14,17,25,33H,8-12,15-16H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyUUSYJGRYVPKJQM-QGZVFWFLSA-N
XLogP1.95
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide with MolForge

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Related Compounds

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435237
3-[1-[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 145961517
3-[1-[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 145962161
3-((1-(2'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489913
3-((1-(3'-fluoro-[1,1'-biphenyl]-3-carbonyl)-4-hydroxypiperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489914
3-((4-hydroxy-1-(4-((5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)benzoyl)piperidin-4-yl)methyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 169489951
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435228
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
CID 121435261
N-(4'-(4-hydroxy-4-((4-oxopyrrolo[2,1-f][1,2,4]triazin-3 (4H)-yl)methyl)piperidine-1-carbonyl)-[1, 1'-biphenyl]-2-yl)methacrylamide
CID 121435271
3-[[4-Hydroxy-1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435294
3-[[1-(2-Benzylbutanoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435304
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-methylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435307

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide?
The IUPAC name of N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide (CID 169489965) is N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide.
What is the SMILES notation for N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide?
The canonical SMILES for N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide is CC(=O)Nc1cc2n(c1)NCN(CC1(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC1)C2=O.
What is the InChIKey of N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide?
The InChIKey is UUSYJGRYVPKJQM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-17(19-6-4-3-5-7-19)12-22(31)27-10-8-24(33,9-11-27)15-28-16-25-29-14-20(26-18(2)30)13-21(29)23(28)32/h3-7,13-14,17,25,33H,8-12,15-16H2,1-2H3,(H,26,30)/t17-/m1/s1.
What are the key properties of N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide?
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxo-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide is sourced from PubChem (CID 169489965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).