tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate

C24H28N4O4 — CID 118946246

IUPACtert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C)c(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2)c1
InChIInChI=1S/C24H28N4O4/c1-16-6-7-17(22(29)31-5)13-20(16)19-12-18(14-25)21(26-15-19)27-8-10-28(11-9-27)23(30)32-24(2,3)4/h6-7,12-13,15H,8-11H2,1-5H3
InChIKeyHRDFVWCHGRWVHS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 118946246) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID118946246
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nametert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(C)c(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2)c1
InChIInChI=1S/C24H28N4O4/c1-16-6-7-17(22(29)31-5)13-20(16)19-12-18(14-25)21(26-15-19)27-8-10-28(11-9-27)23(30)32-24(2,3)4/h6-7,12-13,15H,8-11H2,1-5H3
InChIKeyHRDFVWCHGRWVHS-UHFFFAOYSA-N
XLogP3.77
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-cyano-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-4-methylbenzoic acid
CID 118946250
tert-butyl 4-(5-methoxycarbonyl-3-phenyl-2-pyridinyl)piperazine-1-carboxylate
CID 59427561
tert-butyl 4-(5-bromo-3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 66524905
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
tert-butyl 4-(5-methoxycarbonyl-3-trimethylsilyl-2-pyridinyl)piperazine-1-carboxylate
CID 70861209
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 4-[2-cyano-4-(2-ethoxy-3-pyridinyl)phenyl]piperazine-1-carboxylate;ethane
CID 170576680
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl 4-[2-cyano-4-(methylcarbamoyl)phenyl]piperazine-1-carboxylate
CID 166021789
tert-butyl 4-(3-cyano-6-ethyl-2-pyridinyl)piperazine-1-carboxylate
CID 167443704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate (CID 118946246) is tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1ccc(C)c(-c2cnc(N3CCN(C(=O)OC(C)(C)C)CC3)c(C#N)c2)c1.
What is the InChIKey of tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HRDFVWCHGRWVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-16-6-7-17(22(29)31-5)13-20(16)19-12-18(14-25)21(26-15-19)27-8-10-28(11-9-27)23(30)32-24(2,3)4/h6-7,12-13,15H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-5-(5-methoxycarbonyl-2-methylphenyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 118946246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).