(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]

C27H34N2O3 — CID 25083008

IUPAC(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]
SMILESCOc1ccc(N2CN3O[C@@]4(CC[C@@H]5C[C@@H]4C5(C)C)C[C@]3(c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C27H34N2O3/c1-25(2)19-12-13-27(24(25)15-19)16-26(20-6-5-7-23(14-20)31-4)17-28(18-29(26)32-27)21-8-10-22(30-3)11-9-21/h5-11,14,19,24H,12-13,15-18H2,1-4H3/t19-,24-,26-,27+/m1/s1
InChIKeyPRSFVKZEBIMSHK-UZNTXHBPSA-N
MW434.58 g/mol
LogP5.21
Rot. Bonds4

About (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]

(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] (PubChem CID 25083008) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID25083008
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(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]
SMILESCOc1ccc(N2CN3O[C@@]4(CC[C@@H]5C[C@@H]4C5(C)C)C[C@]3(c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C27H34N2O3/c1-25(2)19-12-13-27(24(25)15-19)16-26(20-6-5-7-23(14-20)31-4)17-28(18-29(26)32-27)21-8-10-22(30-3)11-9-21/h5-11,14,19,24H,12-13,15-18H2,1-4H3/t19-,24-,26-,27+/m1/s1
InChIKeyPRSFVKZEBIMSHK-UZNTXHBPSA-N
XLogP5.21
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is COc1ccc(N2CN3O[C@@]4(CC[C@@H]5C[C@@H]4C5(C)C)C[C@]3(c3cccc(OC)c3)C2)cc1.
What is the InChIKey of (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]?
The InChIKey is PRSFVKZEBIMSHK-UZNTXHBPSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-25(2)19-12-13-27(24(25)15-19)16-26(20-6-5-7-23(14-20)31-4)17-28(18-29(26)32-27)21-8-10-22(30-3)11-9-21/h5-11,14,19,24H,12-13,15-18H2,1-4H3/t19-,24-,26-,27+/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 434.58 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 25083008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).