CID 58423862

C25H28N4O2 — CID 58423862

IUPAC—
SMILESCC(C)C1CCC2(C1)CC1(N=C(N)N(C)O1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C25H28N4O2/c1-16(2)20-9-10-24(13-20)15-25(28-23(27)29(3)31-25)21-12-19(7-8-22(21)30-24)18-6-4-5-17(11-18)14-26/h4-8,11-12,16,20H,9-10,13,15H2,1-3H3,(H2,27,28)
InChIKeyJPAIGWSFDQLQJI-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.55
Rot. Bonds2

About CID 58423862

CID 58423862 (PubChem CID 58423862) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol.

Molecular Properties

Compound NameCID 58423862
PubChem CID58423862
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name—
SMILESCC(C)C1CCC2(C1)CC1(N=C(N)N(C)O1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C25H28N4O2/c1-16(2)20-9-10-24(13-20)15-25(28-23(27)29(3)31-25)21-12-19(7-8-22(21)30-24)18-6-4-5-17(11-18)14-26/h4-8,11-12,16,20H,9-10,13,15H2,1-3H3,(H2,27,28)
InChIKeyJPAIGWSFDQLQJI-UHFFFAOYSA-N
XLogP4.55
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 58424260
CID 58424260
CID 58424673
CID 58424673
CID 58424077
CID 58424077
CID 58423809
CID 58423809
CID 58424406
CID 58424406
CID 70239648
CID 70239648
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-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424350
3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
CID 58424550
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424834
CID 58424026
CID 58424026
3-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene
CID 143944612

Frequently Asked Questions

What is the IUPAC name of CID 58423862?
The IUPAC name of CID 58423862 (CID 58423862) is not available.
What is the SMILES notation for CID 58423862?
The canonical SMILES for CID 58423862 is CC(C)C1CCC2(C1)CC1(N=C(N)N(C)O1)c1cc(-c3cccc(C#N)c3)ccc1O2.
What is the InChIKey of CID 58423862?
The InChIKey is JPAIGWSFDQLQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16(2)20-9-10-24(13-20)15-25(28-23(27)29(3)31-25)21-12-19(7-8-22(21)30-24)18-6-4-5-17(11-18)14-26/h4-8,11-12,16,20H,9-10,13,15H2,1-3H3,(H2,27,28).
What are the key properties of CID 58423862?
CID 58423862 has a molecular weight of 416.53 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58423862 is sourced from PubChem (CID 58423862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).