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

C28H20N4O2 — CID 141263253

IUPAC2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C28H20N4O2/c29-15-19-4-1-2-6-24(19)33-21-8-10-26-23(13-21)28(14-27(30)32-17-28)22-12-18(7-9-25(22)34-26)20-5-3-11-31-16-20/h1-14,16,32H,17,30H2/t28-/m0/s1
InChIKeySSPVBXZYNDDMIP-NDEPHWFRSA-N
MW444.49 g/mol
LogP5.21
Rot. Bonds3

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

2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile (PubChem CID 141263253) has the molecular formula C28H20N4O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile
PubChem CID141263253
Molecular FormulaC28H20N4O2
Molecular Weight444.49 g/mol
Exact Mass444.16
IUPAC Name2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile
SMILESN#Cc1ccccc1Oc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cccnc3)ccc1O2
InChIInChI=1S/C28H20N4O2/c29-15-19-4-1-2-6-24(19)33-21-8-10-26-23(13-21)28(14-27(30)32-17-28)22-12-18(7-9-25(22)34-26)20-5-3-11-31-16-20/h1-14,16,32H,17,30H2/t28-/m0/s1
InChIKeySSPVBXZYNDDMIP-NDEPHWFRSA-N
XLogP5.21
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
CID 141263135
2',8'-dipyridin-3-ylspiro[1,2-dihydropyrrole-3,10'-chromeno[3,2-b]pyridine]-5-amine
CID 141263152
1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one
CID 141263218
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
(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
(3S)-7'-bromo-3'-chlorospiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263181
(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263231
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337
(4S)-2-amino-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-1'-carbonitrile;(4S)-1'-bromo-2'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 157057336
(4S)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466160
2,5-dipyridin-3-ylbenzonitrile
CID 46316425

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile?
The IUPAC name of 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile (CID 141263253) is 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile.
What is the SMILES notation for 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile?
The canonical SMILES for 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile is N#Cc1ccccc1Oc1ccc2c(c1)[C@]1(C=C(N)NC1)c1cc(-c3cccnc3)ccc1O2.
What is the InChIKey of 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile?
The InChIKey is SSPVBXZYNDDMIP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H20N4O2/c29-15-19-4-1-2-6-24(19)33-21-8-10-26-23(13-21)28(14-27(30)32-17-28)22-12-18(7-9-25(22)34-26)20-5-3-11-31-16-20/h1-14,16,32H,17,30H2/t28-/m0/s1.
What are the key properties of 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile?
2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile has a molecular weight of 444.49 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile is sourced from PubChem (CID 141263253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).