3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

C24H24N4O3 — CID 67175945

IUPAC3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCC1[C@H](C2CCCOC2)Oc2ccc(-c3cccc(C#N)c3)cc2[C@]12N=C(N)NC2=O
InChIInChI=1S/C24H24N4O3/c1-14-21(18-6-3-9-30-13-18)31-20-8-7-17(16-5-2-4-15(10-16)12-25)11-19(20)24(14)22(29)27-23(26)28-24/h2,4-5,7-8,10-11,14,18,21H,3,6,9,13H2,1H3,(H3,26,27,28,29)/t14?,18?,21-,24-/m1/s1
InChIKeyKNMZKJYDMDHQCV-DTAGVYGSSA-N
MW416.48 g/mol
LogP2.69
Rot. Bonds2

About 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile

3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (PubChem CID 67175945) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
PubChem CID67175945
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
SMILESCC1[C@H](C2CCCOC2)Oc2ccc(-c3cccc(C#N)c3)cc2[C@]12N=C(N)NC2=O
InChIInChI=1S/C24H24N4O3/c1-14-21(18-6-3-9-30-13-18)31-20-8-7-17(16-5-2-4-15(10-16)12-25)11-19(20)24(14)22(29)27-23(26)28-24/h2,4-5,7-8,10-11,14,18,21H,3,6,9,13H2,1H3,(H3,26,27,28,29)/t14?,18?,21-,24-/m1/s1
InChIKeyKNMZKJYDMDHQCV-DTAGVYGSSA-N
XLogP2.69
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2'-amino-1',10a-dimethyl-5'-oxospiro[1,3,4,4a-tetrahydropyrano[4,3-b]chromene-10,4'-imidazole]-8-yl)benzonitrile
CID 77193641
2-[8-(3-cyanophenyl)-10-formyl-3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromen-10-yl]-1,1-dimethylguanidine
CID 123649753
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713
3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
CID 67950168
3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950223
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67971398
6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424020
3-(4-acetyl-2'-amino-1'-methyl-5'-oxospiro[3,5,6,7-tetrahydro-2H-1,4-benzoxazecine-8,4'-imidazole]-10-yl)benzonitrile
CID 91419393
3-(4'-acetyl-3-amino-2-methylspiro[1,2,4-oxadiazole-5,8'-3,5,6,7-tetrahydro-2H-1,4-benzoxazecine]-10'-yl)benzonitrile
CID 90750075
3-[(2'R,4R)-2-amino-2'-[(3-fluoro-4-methoxyphenyl)methyl]-3',5'-dimethyl-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 123654378
CID 58424077
CID 58424077
CID 58424026
CID 58424026

Frequently Asked Questions

What is the IUPAC name of 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The IUPAC name of 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile (CID 67175945) is 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile.
What is the SMILES notation for 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The canonical SMILES for 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is CC1[C@H](C2CCCOC2)Oc2ccc(-c3cccc(C#N)c3)cc2[C@]12N=C(N)NC2=O.
What is the InChIKey of 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
The InChIKey is KNMZKJYDMDHQCV-DTAGVYGSSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-14-21(18-6-3-9-30-13-18)31-20-8-7-17(16-5-2-4-15(10-16)12-25)11-19(20)24(14)22(29)27-23(26)28-24/h2,4-5,7-8,10-11,14,18,21H,3,6,9,13H2,1H3,(H3,26,27,28,29)/t14?,18?,21-,24-/m1/s1.
What are the key properties of 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile?
3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile has a molecular weight of 416.48 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'R,4R)-2-amino-3'-methyl-2'-(oxan-3-yl)-5-oxospiro[1H-imidazole-4,4'-2,3-dihydrochromene]-6'-yl]benzonitrile is sourced from PubChem (CID 67175945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).