tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H29N3O3S — CID 162735609

IUPACtert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn2cc(-c3ccc(S(C)=O)cc3)nc12
InChIInChI=1S/C25H29N3O3S/c1-17-14-20(18-10-12-27(13-11-18)24(29)31-25(2,3)4)15-28-16-22(26-23(17)28)19-6-8-21(9-7-19)32(5)30/h6-10,14-16H,11-13H2,1-5H3
InChIKeyGKTQYZIRBGTAPD-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 162735609) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID162735609
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nametert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn2cc(-c3ccc(S(C)=O)cc3)nc12
InChIInChI=1S/C25H29N3O3S/c1-17-14-20(18-10-12-27(13-11-18)24(29)31-25(2,3)4)15-28-16-22(26-23(17)28)19-6-8-21(9-7-19)32(5)30/h6-10,14-16H,11-13H2,1-5H3
InChIKeyGKTQYZIRBGTAPD-UHFFFAOYSA-N
XLogP5.07
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-(1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 141422344
tert-butyl 4-(4-thiomorpholin-4-ylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155056800
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[4-[(5R)-5-methyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58618702
tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 19705303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 162735609) is tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cn2cc(-c3ccc(S(C)=O)cc3)nc12.
What is the InChIKey of tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GKTQYZIRBGTAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17-14-20(18-10-12-27(13-11-18)24(29)31-25(2,3)4)15-28-16-22(26-23(17)28)19-6-8-21(9-7-19)32(5)30/h6-10,14-16H,11-13H2,1-5H3.
What are the key properties of tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 162735609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).