tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C26H29N3O2 — CID 177339499

IUPACtert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)31-25(30)29-17-15-21(16-18-29)24-27-22(19-11-7-5-8-12-19)23(28(24)4)20-13-9-6-10-14-20/h5-15H,16-18H2,1-4H3
InChIKeyNLEPEIPDQXEUQW-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.78
Rot. Bonds3

About tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 177339499) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID177339499
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Nametert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCn1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)31-25(30)29-17-15-21(16-18-29)24-27-22(19-11-7-5-8-12-19)23(28(24)4)20-13-9-6-10-14-20/h5-15H,16-18H2,1-4H3
InChIKeyNLEPEIPDQXEUQW-UHFFFAOYSA-N
XLogP5.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303
tert-butyl 4-[4-methyl-1-(2-methylphenyl)-5-phenylpyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339494
tert-butyl 4-(1,5-diphenyl-1,2,4-triazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339572
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(1-hydroxyquinolin-1-ium-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 178144846
tert-butyl 4-quinazolin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130378056
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 177339499) is tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is Cn1c(C2=CCN(C(=O)OC(C)(C)C)CC2)nc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NLEPEIPDQXEUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(2,3)31-25(30)29-17-15-21(16-18-29)24-27-22(19-11-7-5-8-12-19)23(28(24)4)20-13-9-6-10-14-20/h5-15H,16-18H2,1-4H3.
What are the key properties of tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 177339499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).