3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile

C26H20N4O3 — CID 53464564

IUPAC3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)ncc2O3)c1
InChIInChI=1S/C26H20N4O3/c27-13-16-2-1-3-18(10-16)19-4-5-23-20(11-19)26(15-32-25(28)30-26)21-12-22(29-14-24(21)33-23)17-6-8-31-9-7-17/h1-6,10-12,14H,7-9,15H2,(H2,28,30)/t26-/m0/s1
InChIKeyAIWVMHXPOUGJKG-SANMLTNESA-N
MW436.47 g/mol
LogP4.12
Rot. Bonds2

About 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile

3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile (PubChem CID 53464564) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile
PubChem CID53464564
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)ncc2O3)c1
InChIInChI=1S/C26H20N4O3/c27-13-16-2-1-3-18(10-16)19-4-5-23-20(11-19)26(15-32-25(28)30-26)21-12-22(29-14-24(21)33-23)17-6-8-31-9-7-17/h1-6,10-12,14H,7-9,15H2,(H2,28,30)/t26-/m0/s1
InChIKeyAIWVMHXPOUGJKG-SANMLTNESA-N
XLogP4.12
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67241023
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-5-methyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 45254701
(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-pyrazin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464817
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 53464259
[(4R)-2-amino-7'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl] trifluoromethanesulfonate
CID 86658491
(4S)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466160
(4R)-2'-pyridin-3-yl-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 59272337
(4R)-2-amino-7'-(2,2-dimethylpropoxy)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-carbonitrile
CID 58466146
(5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-(2-fluoro-3-pyridinyl)spiro[chromeno[2,3-c]pyridine-5,5'-pyrrole]-2'-amine
CID 141352076
(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 86640739
7'-(2,2-dimethylpropoxy)-3'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466307
(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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile?
The IUPAC name of 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile (CID 53464564) is 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)c2cc(C4=CCOCC4)ncc2O3)c1.
What is the InChIKey of 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile?
The InChIKey is AIWVMHXPOUGJKG-SANMLTNESA-N. The full InChI is InChI=1S/C26H20N4O3/c27-13-16-2-1-3-18(10-16)19-4-5-23-20(11-19)26(15-32-25(28)30-26)21-12-22(29-14-24(21)33-23)17-6-8-31-9-7-17/h1-6,10-12,14H,7-9,15H2,(H2,28,30)/t26-/m0/s1.
What are the key properties of 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile?
3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile has a molecular weight of 436.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-7'-yl]benzonitrile is sourced from PubChem (CID 53464564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).