(E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one

C22H21N5O2 — CID 162637575

IUPAC(E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ccn2ncnc2c1
InChIInChI=1S/C22H21N5O2/c28-21(7-6-16-4-2-1-3-5-16)25-11-9-19-18(25)10-12-26(19)22(29)17-8-13-27-20(14-17)23-15-24-27/h1-8,13-15,18-19H,9-12H2/b7-6+/t18-,19-/m0/s1
InChIKeyPRDIBVQZZYOHFS-FNYRVFDFSA-N
MW387.44 g/mol
LogP2.26
Rot. Bonds3

About (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 162637575) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one
PubChem CID162637575
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ccn2ncnc2c1
InChIInChI=1S/C22H21N5O2/c28-21(7-6-16-4-2-1-3-5-16)25-11-9-19-18(25)10-12-26(19)22(29)17-8-13-27-20(14-17)23-15-24-27/h1-8,13-15,18-19H,9-12H2/b7-6+/t18-,19-/m0/s1
InChIKeyPRDIBVQZZYOHFS-FNYRVFDFSA-N
XLogP2.26
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

[(8S)-2-cyclopropyl-8-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 164692337
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-[(3aS,6aS)-1-[(2-chloro-3-hydroxyphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-phenylprop-2-en-1-one
CID 171156677
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 95270198
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-([1,2,4]triazolo[1,5-a]pyridin-7-yl)methanone
CID 155496034
(E)-1-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 42765189
(E)-3-phenyl-1-[(2R)-2-pyrazin-2-ylpyrrolidin-1-yl]prop-2-en-1-one
CID 125005357
1-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 4222127
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one (CID 162637575) is (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ccn2ncnc2c1.
What is the InChIKey of (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is PRDIBVQZZYOHFS-FNYRVFDFSA-N. The full InChI is InChI=1S/C22H21N5O2/c28-21(7-6-16-4-2-1-3-5-16)25-11-9-19-18(25)10-12-26(19)22(29)17-8-13-27-20(14-17)23-15-24-27/h1-8,13-15,18-19H,9-12H2/b7-6+/t18-,19-/m0/s1.
What are the key properties of (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 387.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aS,6aS)-4-([1,2,4]triazolo[1,5-a]pyridine-7-carbonyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 162637575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).