bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C26H26N2O5S — CID 21296594

IUPACbicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nccs1.Oc1ccc2cc1-2
InChIInChI=1S/C20H22N2O4S.C6H4O/c1-12-14(18(23)25-3)15(17-21-10-11-27-17)16(19(24)26-4)20(2,22-12)13-8-6-5-7-9-13;7-6-2-1-4-3-5(4)6/h5-11,15-16,22H,1-4H3;1-3,7H
InChIKeyXRQGQFLKXQREEI-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.35
Rot. Bonds4

About bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 21296594) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID21296594
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Namebicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nccs1.Oc1ccc2cc1-2
InChIInChI=1S/C20H22N2O4S.C6H4O/c1-12-14(18(23)25-3)15(17-21-10-11-27-17)16(19(24)26-4)20(2,22-12)13-8-6-5-7-9-13;7-6-2-1-4-3-5(4)6/h5-11,15-16,22H,1-4H3;1-3,7H
InChIKeyXRQGQFLKXQREEI-UHFFFAOYSA-N
XLogP4.35
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-fluorobicyclo[3.1.0]hexa-1,3,5-triene
CID 21296518
chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296498
dimethyl 2,6-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296692
dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296489
dimethyl 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296464
dimethyl 2,6-dimethyl-4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296609
dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70414937
dimethyl 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296796
dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296743
dimethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70415380
diethyl 2,6-dimethyl-3-phenyl-4-(1,3-thiazol-2-yl)-2,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 21296441
diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296783

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 21296594) is bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nccs1.Oc1ccc2cc1-2.
What is the InChIKey of bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is XRQGQFLKXQREEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S.C6H4O/c1-12-14(18(23)25-3)15(17-21-10-11-27-17)16(19(24)26-4)20(2,22-12)13-8-6-5-7-9-13;7-6-2-1-4-3-5(4)6/h5-11,15-16,22H,1-4H3;1-3,7H.
What are the key properties of bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 478.57 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).