CID 58424260

C29H28N4O2 — CID 58424260

IUPAC—
SMILESCN1OC2(CC3(CCC(c4ccccc4)CC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C29H28N4O2/c1-33-27(31)32-29(35-33)19-28(14-12-22(13-15-28)21-7-3-2-4-8-21)34-26-11-10-24(17-25(26)29)23-9-5-6-20(16-23)18-30/h2-11,16-17,22H,12-15,19H2,1H3,(H2,31,32)
InChIKeyKYPPXADEUMVNGM-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.45
Rot. Bonds2

About CID 58424260

CID 58424260 (PubChem CID 58424260) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol.

Molecular Properties

Compound NameCID 58424260
PubChem CID58424260
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name—
SMILESCN1OC2(CC3(CCC(c4ccccc4)CC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C29H28N4O2/c1-33-27(31)32-29(35-33)19-28(14-12-22(13-15-28)21-7-3-2-4-8-21)34-26-11-10-24(17-25(26)29)23-9-5-6-20(16-23)18-30/h2-11,16-17,22H,12-15,19H2,1H3,(H2,31,32)
InChIKeyKYPPXADEUMVNGM-UHFFFAOYSA-N
XLogP5.45
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 58423862
CID 58423862
CID 58424673
CID 58424673
CID 70239648
CID 70239648
CID 58424077
CID 58424077
CID 58423809
CID 58423809
3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
CID 58424550
CID 58424406
CID 58424406
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-[(5R)-3-amino-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile;3,4-dihydro-2H-chromene
CID 143944612
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 158733078
CID 158733078

Frequently Asked Questions

What is the IUPAC name of CID 58424260?
The IUPAC name of CID 58424260 (CID 58424260) is not available.
What is the SMILES notation for CID 58424260?
The canonical SMILES for CID 58424260 is CN1OC2(CC3(CCC(c4ccccc4)CC3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of CID 58424260?
The InChIKey is KYPPXADEUMVNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-33-27(31)32-29(35-33)19-28(14-12-22(13-15-28)21-7-3-2-4-8-21)34-26-11-10-24(17-25(26)29)23-9-5-6-20(16-23)18-30/h2-11,16-17,22H,12-15,19H2,1H3,(H2,31,32).
What are the key properties of CID 58424260?
CID 58424260 has a molecular weight of 464.57 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424260 is sourced from PubChem (CID 58424260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).