1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol

C26H27N3O3 — CID 141263135

IUPAC1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C26H27N3O3/c1-3-25(2,30)16-31-19-7-9-23-21(12-19)26(13-24(27)29-15-26)20-11-17(6-8-22(20)32-23)18-5-4-10-28-14-18/h4-14,29-30H,3,15-16,27H2,1-2H3/t25?,26-/m0/s1
InChIKeyPSQKEDSDVXUOFJ-AMVUTOCUSA-N
MW429.52 g/mol
LogP4.08
Rot. Bonds5

About 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol

1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol (PubChem CID 141263135) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
PubChem CID141263135
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C26H27N3O3/c1-3-25(2,30)16-31-19-7-9-23-21(12-19)26(13-24(27)29-15-26)20-11-17(6-8-22(20)32-23)18-5-4-10-28-14-18/h4-14,29-30H,3,15-16,27H2,1-2H3/t25?,26-/m0/s1
InChIKeyPSQKEDSDVXUOFJ-AMVUTOCUSA-N
XLogP4.08
TPSA89.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-amino-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl)oxy-2-methylbutan-2-ol
CID 67437483
1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one
CID 141263218
2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile
CID 141263253
2',8'-dipyridin-3-ylspiro[1,2-dihydropyrrole-3,10'-chromeno[3,2-b]pyridine]-5-amine
CID 141263152
(3R)-2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263262
(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263200
7-(2,2-dimethylpropoxy)-5-methyl-3-pyridin-3-ylchromeno[2,3-c]pyridin-5-ol
CID 67241285
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67242239
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
(4R)-2'-(2,2-dimethylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67248077
2'-(2,2-dimethylpropoxy)-3,3-difluoro-7'-pyrimidin-5-ylspiro[pyrrolidine-5,9'-xanthene]-2-amine
CID 67383228

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol?
The IUPAC name of 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol (CID 141263135) is 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol is CCC(C)(O)COc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cccnc3)ccc1O2.
What is the InChIKey of 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol?
The InChIKey is PSQKEDSDVXUOFJ-AMVUTOCUSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-25(2,30)16-31-19-7-9-23-21(12-19)26(13-24(27)29-15-26)20-11-17(6-8-22(20)32-23)18-5-4-10-28-14-18/h4-14,29-30H,3,15-16,27H2,1-2H3/t25?,26-/m0/s1.
What are the key properties of 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol?
1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol has a molecular weight of 429.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol is sourced from PubChem (CID 141263135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).