CID 58424077

C27H30N4O2 — CID 58424077

IUPAC—
SMILESCN1OC2(C[C@@]3(CCCC4CCCCC43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C27H30N4O2/c1-31-25(29)30-27(33-31)17-26(13-5-9-19-7-2-3-10-22(19)26)32-24-12-11-21(15-23(24)27)20-8-4-6-18(14-20)16-28/h4,6,8,11-12,14-15,19,22H,2-3,5,7,9-10,13,17H2,1H3,(H2,29,30)/t19?,22?,26-,27?/m1/s1
InChIKeyADQCPPOESAMGSS-NWCZQKGRSA-N
MW442.56 g/mol
LogP5.08
Rot. Bonds1

About CID 58424077

CID 58424077 (PubChem CID 58424077) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol.

Molecular Properties

Compound NameCID 58424077
PubChem CID58424077
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name—
SMILESCN1OC2(C[C@@]3(CCCC4CCCCC43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N
InChIInChI=1S/C27H30N4O2/c1-31-25(29)30-27(33-31)17-26(13-5-9-19-7-2-3-10-22(19)26)32-24-12-11-21(15-23(24)27)20-8-4-6-18(14-20)16-28/h4,6,8,11-12,14-15,19,22H,2-3,5,7,9-10,13,17H2,1H3,(H2,29,30)/t19?,22?,26-,27?/m1/s1
InChIKeyADQCPPOESAMGSS-NWCZQKGRSA-N
XLogP5.08
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3'-amino-2'-methyl-2-(4-(trifluoromethoxy)phenyl)-2'H-spiro[chroman-4,5'-[1,2,4]oxadiazole]-6-yl)benzonitrile
CID 46178811
2'-(2,2-Dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423819
6'-[3-Fluoro-5-(trifluoromethyl)phenyl]-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423891
2'-(2,2-Dimethyloxan-4-yl)-2-methyl-6'-[3-(trifluoromethyl)phenyl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423905
3-[3-Amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
CID 58423915
6'-(3,4-Difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423916
(2'R)-6'-(2,5-difluorophenyl)-2'-[(4R)-2,2-dimethyloxan-4-yl]-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423936
3-[3-Amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
CID 58423939
3-[3-Amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-(trifluoromethyl)benzonitrile
CID 58423945
6'-(2,5-Difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423960
5-[(2'R,5R)-3-amino-2-methyl-2'-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-2-fluorobenzonitrile
CID 58423964
6'-(3,5-Difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424033

Frequently Asked Questions

What is the IUPAC name of CID 58424077?
The IUPAC name of CID 58424077 (CID 58424077) is not available.
What is the SMILES notation for CID 58424077?
The canonical SMILES for CID 58424077 is CN1OC2(C[C@@]3(CCCC4CCCCC43)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.
What is the InChIKey of CID 58424077?
The InChIKey is ADQCPPOESAMGSS-NWCZQKGRSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-31-25(29)30-27(33-31)17-26(13-5-9-19-7-2-3-10-22(19)26)32-24-12-11-21(15-23(24)27)20-8-4-6-18(14-20)16-28/h4,6,8,11-12,14-15,19,22H,2-3,5,7,9-10,13,17H2,1H3,(H2,29,30)/t19?,22?,26-,27?/m1/s1.
What are the key properties of CID 58424077?
CID 58424077 has a molecular weight of 442.56 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424077 is sourced from PubChem (CID 58424077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).