(2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

C25H24N2O2 — CID 100888123

IUPAC(2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCOc1ccc([C@@H]2N=C(c3ccc(C)cc3)[C@@H]3[C@H](c4ccccc4)N32)cc1OC
InChIInChI=1S/C25H24N2O2/c1-16-9-11-17(12-10-16)22-24-23(18-7-5-4-6-8-18)27(24)25(26-22)19-13-14-20(28-2)21(15-19)29-3/h4-15,23-25H,1-3H3/t23-,24+,25+,27?/m0/s1
InChIKeyLYAALMLMHYRNEQ-MFNPRMOXSA-N
MW384.48 g/mol
LogP4.94
Rot. Bonds5

About (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene

(2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (PubChem CID 100888123) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name(2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
PubChem CID100888123
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name(2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
SMILESCOc1ccc([C@@H]2N=C(c3ccc(C)cc3)[C@@H]3[C@H](c4ccccc4)N32)cc1OC
InChIInChI=1S/C25H24N2O2/c1-16-9-11-17(12-10-16)22-24-23(18-7-5-4-6-8-18)27(24)25(26-22)19-13-14-20(28-2)21(15-19)29-3/h4-15,23-25H,1-3H3/t23-,24+,25+,27?/m0/s1
InChIKeyLYAALMLMHYRNEQ-MFNPRMOXSA-N
XLogP4.94
TPSA33.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S,6R)-2,4,6-triphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 7230464
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 4169624
(2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92838338
(2S,5S,6R)-2-(2-methoxyphenyl)-4,6-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92640892
(2R,5R,6R)-2-(2-methoxyphenyl)-4,6-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92640895
(2R,5S,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 100890969
(2R,5R,6S)-2,4-bis(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 98134325
(2S,5R,6R)-4-(4-bromophenyl)-2-(2-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92833268
4-[(2S,5S,6R)-4,6-diphenyl-1,3-diazabicyclo[3.1.0]hex-3-en-2-yl]-N,N-dimethylaniline
CID 92844224
(2S,5S,6R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92833262
ethyl 4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene-2-carboxylate
CID 102040068
[(2S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4-phenyl-2H-imidazol-1-yl] acetate
CID 1124736

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The IUPAC name of (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene (CID 100888123) is (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is COc1ccc([C@@H]2N=C(c3ccc(C)cc3)[C@@H]3[C@H](c4ccccc4)N32)cc1OC.
What is the InChIKey of (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
The InChIKey is LYAALMLMHYRNEQ-MFNPRMOXSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-16-9-11-17(12-10-16)22-24-23(18-7-5-4-6-8-18)27(24)25(26-22)19-13-14-20(28-2)21(15-19)29-3/h4-15,23-25H,1-3H3/t23-,24+,25+,27?/m0/s1.
What are the key properties of (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene?
(2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene has a molecular weight of 384.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-2-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 100888123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).