tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate

C25H35N3O3 — CID 134247951

IUPACtert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(-c2cc(C)c(=O)n(C)c2)c(C)cc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H35N3O3/c1-17-14-22(21-13-19(3)23(29)26(7)15-21)18(2)12-20(17)16-27-8-10-28(11-9-27)24(30)31-25(4,5)6/h12-15H,8-11,16H2,1-7H3
InChIKeyBEXPWDXJRWSNCO-UHFFFAOYSA-N
MW425.57 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 134247951) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate
PubChem CID134247951
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Nametert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1cc(-c2cc(C)c(=O)n(C)c2)c(C)cc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H35N3O3/c1-17-14-22(21-13-19(3)23(29)26(7)15-21)18(2)12-20(17)16-27-8-10-28(11-9-27)24(30)31-25(4,5)6/h12-15H,8-11,16H2,1-7H3
InChIKeyBEXPWDXJRWSNCO-UHFFFAOYSA-N
XLogP4.03
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 164720289
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(2,5-dimethyl-3-pyridinyl)methyl]piperazine-1-carboxylate
CID 140551070
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate
CID 156792740
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[[7-(3,4-dimethoxyphenyl)-5-methyl-4-oxothieno[3,2-c]pyridin-2-yl]methyl]-1,4-diazepane-1-carboxylate
CID 122603132
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate (CID 134247951) is tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate is Cc1cc(-c2cc(C)c(=O)n(C)c2)c(C)cc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is BEXPWDXJRWSNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-17-14-22(21-13-19(3)23(29)26(7)15-21)18(2)12-20(17)16-27-8-10-28(11-9-27)24(30)31-25(4,5)6/h12-15H,8-11,16H2,1-7H3.
What are the key properties of tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,5-dimethylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134247951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).