2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one

C21H23N5O4 — CID 134152962

IUPAC2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one
SMILESCOCCOc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2
InChIInChI=1S/C21H23N5O4/c1-14(12-27)26-13-22-24-20(26)18-4-3-5-19(23-18)25-11-15-6-7-16(30-9-8-29-2)10-17(15)21(25)28/h3-7,10,13-14,27H,8-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyMVTXFSNDWXCZAL-CQSZACIVSA-N
MW409.45 g/mol
LogP2.08
Rot. Bonds8

About 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one

2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one (PubChem CID 134152962) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one
PubChem CID134152962
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one
SMILESCOCCOc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2
InChIInChI=1S/C21H23N5O4/c1-14(12-27)26-13-22-24-20(26)18-4-3-5-19(23-18)25-11-15-6-7-16(30-9-8-29-2)10-17(15)21(25)28/h3-7,10,13-14,27H,8-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyMVTXFSNDWXCZAL-CQSZACIVSA-N
XLogP2.08
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindole-4-sulfonamide
CID 157038818
6-{[(2s)-4-Methylmorpholin-2-Yl]methoxy}-2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053598
(R)-2-(6-(4-(1-Hydroxypropan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-6-isopropoxyisoindolin-1-one
CID 127053601
4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
CID 166627467
2-[6-[4-[(1S)-1-cyclopropylethyl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-methoxy-4-(methylaminomethyl)-3H-isoindol-1-one;hydrochloride
CID 166630963
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 166634204
6-propan-2-yloxy-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 134149289
6-(2-methoxyethoxy)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 134150112
US11345676, Example 24
CID 135347751
2-[6-ethoxy-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349831
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350074
2-[6-(2-methyloxetan-3-yl)oxy-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350393

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one (CID 134152962) is 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one is COCCOc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2.
What is the InChIKey of 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one?
The InChIKey is MVTXFSNDWXCZAL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-14(12-27)26-13-22-24-20(26)18-4-3-5-19(23-18)25-11-15-6-7-16(30-9-8-29-2)10-17(15)21(25)28/h3-7,10,13-14,27H,8-9,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one?
2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one has a molecular weight of 409.45 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 134152962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).