(5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]

C28H36N2O — CID 95564221

IUPAC(5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
SMILESCOc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H]2[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C28H36N2O/c1-31-24-18-16-22(17-19-24)25-27-26(23-14-10-9-11-15-23)30(27)28(29-25)20-12-7-5-3-2-4-6-8-13-21-28/h9-11,14-19,26-27H,2-8,12-13,20-21H2,1H3/t26-,27-,30?/m0/s1
InChIKeyBVJVDTQJZLAQTJ-WPVVHWIUSA-N
MW416.61 g/mol
LogP6.92
Rot. Bonds3

About (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]

(5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] (PubChem CID 95564221) has the molecular formula C28H36N2O and a molecular weight of 416.61 g/mol. Its IUPAC name is (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane].

Molecular Properties

Compound Name(5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
PubChem CID95564221
Molecular FormulaC28H36N2O
Molecular Weight416.61 g/mol
Exact Mass416.28
IUPAC Name(5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
SMILESCOc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H]2[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C28H36N2O/c1-31-24-18-16-22(17-19-24)25-27-26(23-14-10-9-11-15-23)30(27)28(29-25)20-12-7-5-3-2-4-6-8-13-21-28/h9-11,14-19,26-27H,2-8,12-13,20-21H2,1H3/t26-,27-,30?/m0/s1
InChIKeyBVJVDTQJZLAQTJ-WPVVHWIUSA-N
XLogP6.92
TPSA24.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-4,6-diphenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]
CID 92844119
4-benzoyl-2-(4-methoxyphenyl)-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 22424943
(2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92838338
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 4169624
N-benzyl-2-[2-(4-methoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]acetamide
CID 53490388
(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
CID 15197840
(4R,5S)-3-(4-methoxyphenyl)-5-methyl-4-phenyl-4,5-dihydro-1,2-oxazole
CID 71398426
ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
CID 102040068
1-[5-hydroxy-3-(4-methoxyphenyl)-4-phenyl-4H-1,2-oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 140536855
(4S,5R)-4,5-bis(4-methoxyphenyl)-1,3-diphenylimidazolidine
CID 10961096
(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]?
The IUPAC name of (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] (CID 95564221) is (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane].
What is the SMILES notation for (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]?
The canonical SMILES for (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] is COc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H]2[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]?
The InChIKey is BVJVDTQJZLAQTJ-WPVVHWIUSA-N. The full InChI is InChI=1S/C28H36N2O/c1-31-24-18-16-22(17-19-24)25-27-26(23-14-10-9-11-15-23)30(27)28(29-25)20-12-7-5-3-2-4-6-8-13-21-28/h9-11,14-19,26-27H,2-8,12-13,20-21H2,1H3/t26-,27-,30?/m0/s1.
What are the key properties of (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane]?
(5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] has a molecular weight of 416.61 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-4-(4-methoxyphenyl)-6-phenylspiro[1,3-diazabicyclo[3.1.0]hex-3-ene-2,1'-cyclododecane] is sourced from PubChem (CID 95564221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).