tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C28H33N5O3 — CID 58447838

IUPACtert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc(CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)cc2)ccn1
InChIInChI=1S/C28H33N5O3/c1-20-17-23(11-12-29-20)22-7-5-21(6-8-22)18-26(34)31-25-10-9-24(19-30-25)32-13-15-33(16-14-32)27(35)36-28(2,3)4/h5-12,17,19H,13-16,18H2,1-4H3,(H,30,31,34)
InChIKeyLJXAERRBWAZHPF-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58447838) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58447838
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Nametert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(-c2ccc(CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)cc2)ccn1
InChIInChI=1S/C28H33N5O3/c1-20-17-23(11-12-29-20)22-7-5-21(6-8-22)18-26(34)31-25-10-9-24(19-30-25)32-13-15-33(16-14-32)27(35)36-28(2,3)4/h5-12,17,19H,13-16,18H2,1-4H3,(H,30,31,34)
InChIKeyLJXAERRBWAZHPF-UHFFFAOYSA-N
XLogP4.69
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 58447838) is tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1cc(-c2ccc(CC(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)cc2)ccn1.
What is the InChIKey of tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is LJXAERRBWAZHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-20-17-23(11-12-29-20)22-7-5-21(6-8-22)18-26(34)31-25-10-9-24(19-30-25)32-13-15-33(16-14-32)27(35)36-28(2,3)4/h5-12,17,19H,13-16,18H2,1-4H3,(H,30,31,34).
What are the key properties of tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58447838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).