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

C24H29N5O4 — CID 121435261

IUPACN-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnn2c1
InChIInChI=1S/C24H29N5O4/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/h3-7,13-14,16-17,33H,8-12,15H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyFHDBFUGMTLXPBN-QGZVFWFLSA-N
MW451.53 g/mol
LogP2.00
Rot. Bonds6

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

N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide (PubChem CID 121435261) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[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-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
PubChem CID121435261
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC NameN-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide
SMILESCC(=O)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnn2c1
InChIInChI=1S/C24H29N5O4/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/h3-7,13-14,16-17,33H,8-12,15H2,1-2H3,(H,26,30)/t17-/m1/s1
InChIKeyFHDBFUGMTLXPBN-QGZVFWFLSA-N
XLogP2.00
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-3-(1H-pyrazol-3-yl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451448
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
N-(3-Acetylphenyl)-2-{4-methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}acetamide
CID 16017267
2-{4-Methyl-1-oxo-1H,2H-pyrrolo[1,2-D][1,2,4]triazin-2-YL}-N-(2-phenylpropyl)acetamide
CID 22514466
2-{4-Oxo-2-phenyl-4H,5H-pyrazolo[1,5-D][1,2,4]triazin-5-YL}-N-[(pyridin-2-YL)methyl]acetamide
CID 20953438
3-[[4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435228
3-[[1-[4-[(3,5-Dimethylpyrazol-1-yl)methyl]benzoyl]-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435254
3-[[1-(4-Benzoylbenzoyl)-4-hydroxypiperidin-4-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 121435270
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
4-[3-[4-Hydroxy-4-[(4-oxopyrrolo[2,1-f][1,2,4]triazin-3-yl)methyl]piperidine-1-carbonyl]phenyl]benzamide
CID 121435273

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[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-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide (CID 121435261) is N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[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-oxopyrrolo[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-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide is CC(=O)Nc1cc2c(=O)n(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)cnn2c1.
What is the InChIKey of N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide?
The InChIKey is FHDBFUGMTLXPBN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29N5O4/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/h3-7,13-14,16-17,33H,8-12,15H2,1-2H3,(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-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide?
N-[3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-4-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide has a molecular weight of 451.53 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxopyrrolo[2,1-f][1,2,4]triazin-6-yl]acetamide is sourced from PubChem (CID 121435261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).