(1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]

C26H32N2O2 — CID 129438349

IUPAC(1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]
SMILESCOc1ccc(N2CN3O[C@]4(CC[C@H]5C[C@H]4C5(C)C)C[C@@]3(c3ccccc3)C2)cc1
InChIInChI=1S/C26H32N2O2/c1-24(2)20-13-14-26(23(24)15-20)16-25(19-7-5-4-6-8-19)17-27(18-28(25)30-26)21-9-11-22(29-3)12-10-21/h4-12,20,23H,13-18H2,1-3H3/t20-,23-,25-,26+/m0/s1
InChIKeyFWQQIYGKLDDDBV-IDCRYQTOSA-N
MW404.55 g/mol
LogP5.20
Rot. Bonds3

About (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]

(1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane] (PubChem CID 129438349) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane].

Molecular Properties

Compound Name(1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]
PubChem CID129438349
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]
SMILESCOc1ccc(N2CN3O[C@]4(CC[C@H]5C[C@H]4C5(C)C)C[C@@]3(c3ccccc3)C2)cc1
InChIInChI=1S/C26H32N2O2/c1-24(2)20-13-14-26(23(24)15-20)16-25(19-7-5-4-6-8-19)17-27(18-28(25)30-26)21-9-11-22(29-3)12-10-21/h4-12,20,23H,13-18H2,1-3H3/t20-,23-,25-,26+/m0/s1
InChIKeyFWQQIYGKLDDDBV-IDCRYQTOSA-N
XLogP5.20
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane] with MolForge

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Related Compounds

(1'R,2S,3aS,5'R)-3a-(3-methoxyphenyl)-5-(4-methoxyphenyl)-6',6'-dimethylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]
CID 25083008
(1'R,4S,5'S)-6',6'-dimethyl-2-phenylspiro[1,3-dioxolane-4,2'-bicyclo[3.1.1]heptane]
CID 11322877
methyl 1,3-bis(4-methoxyphenyl)-4-phenylimidazolidine-4-carboxylate
CID 132542458
methyl 5-(4-methoxyphenyl)-2,3a-diphenyl-4,6-dihydroimidazo[1,5-b][1,2]oxazole-3-carboxylate
CID 11270306
1-methoxy-4-(1,2,2-triphenylcyclopropyl)benzene
CID 12846254
1-(4-methoxyphenyl)-3,3-dimethylpiperidin-4-amine
CID 117024391
(5S)-1-(4-methoxyphenyl)-2,2-dimethyl-5-phenylpyrrolidine
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6-(1-benzylpiperidin-4-yl)-2-(4-methoxyphenyl)-2,6-diazaspiro[3.3]heptane
CID 157015180
9,11-bis(4-methoxyphenyl)-1,4-dioxa-9,11-diazadispiro[4.1.57.35]pentadecan-13-one
CID 23656005
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
CID 91997093
3-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-2,5-dimethyl-5-phenyl-1,2-oxazolidine
CID 21285265
(7R,7aR)-3-(4-methoxyphenyl)-7-methyl-7-phenyl-6,7a-dihydro-1H-imidazo[1,5-b][1,2,4]triazole-2,5-dithione
CID 1479355

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]?
The IUPAC name of (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane] (CID 129438349) is (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane].
What is the SMILES notation for (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]?
The canonical SMILES for (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane] is COc1ccc(N2CN3O[C@]4(CC[C@H]5C[C@H]4C5(C)C)C[C@@]3(c3ccccc3)C2)cc1.
What is the InChIKey of (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]?
The InChIKey is FWQQIYGKLDDDBV-IDCRYQTOSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-24(2)20-13-14-26(23(24)15-20)16-25(19-7-5-4-6-8-19)17-27(18-28(25)30-26)21-9-11-22(29-3)12-10-21/h4-12,20,23H,13-18H2,1-3H3/t20-,23-,25-,26+/m0/s1.
What are the key properties of (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane]?
(1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane] has a molecular weight of 404.55 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,3aR,5'S)-5-(4-methoxyphenyl)-6',6'-dimethyl-3a-phenylspiro[4,6-dihydro-3H-imidazo[1,5-b][1,2]oxazole-2,2'-bicyclo[3.1.1]heptane] is sourced from PubChem (CID 129438349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).