5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one

C26H26N6O3 — CID 172859788

IUPAC5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
SMILESCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc2C1(C)C
InChIInChI=1S/C26H26N6O3/c1-26(2)20-11-17(9-10-18(20)25(34)32(26)3)30-23-12-21(19(13-27-23)24-28-15-29-35-24)31-22(14-33)16-7-5-4-6-8-16/h4-13,15,22,33H,14H2,1-3H3,(H2,27,30,31)/t22-/m1/s1
InChIKeyZERNDNOWTPRELF-JOCHJYFZSA-N
MW470.53 g/mol
LogP4.34
Rot. Bonds7

About 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one (PubChem CID 172859788) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one.

Molecular Properties

Compound Name5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
PubChem CID172859788
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
SMILESCN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc2C1(C)C
InChIInChI=1S/C26H26N6O3/c1-26(2)20-11-17(9-10-18(20)25(34)32(26)3)30-23-12-21(19(13-27-23)24-28-15-29-35-24)31-22(14-33)16-7-5-4-6-8-16/h4-13,15,22,33H,14H2,1-3H3,(H2,27,30,31)/t22-/m1/s1
InChIKeyZERNDNOWTPRELF-JOCHJYFZSA-N
XLogP4.34
TPSA116.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one with MolForge

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Related Compounds

5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
CID 172811123
2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
CID 172769594
2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)pyrimidin-2-yl]amino]-3,3-dimethylisoindol-1-one
CID 172793691
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one
CID 175817644
(2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
CID 175817665
2-ethyl-5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethylisoindol-1-one
CID 172750612
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-3,3-dimethyl-2-propylisoindol-1-one
CID 172764272
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[3-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3,3-dimethyl-2-prop-2-enylisoindol-1-one
CID 175817214
(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
CID 175817113
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 172793822
2-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 167204146
6-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-4,4-dimethyl-3H-isochromen-1-one
CID 175921807

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one?
The IUPAC name of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one (CID 172859788) is 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one.
What is the SMILES notation for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one?
The canonical SMILES for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one is CN1C(=O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc2C1(C)C.
What is the InChIKey of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one?
The InChIKey is ZERNDNOWTPRELF-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-26(2)20-11-17(9-10-18(20)25(34)32(26)3)30-23-12-21(19(13-27-23)24-28-15-29-35-24)31-22(14-33)16-7-5-4-6-8-16/h4-13,15,22,33H,14H2,1-3H3,(H2,27,30,31)/t22-/m1/s1.
What are the key properties of 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one?
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one has a molecular weight of 470.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one is sourced from PubChem (CID 172859788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).