tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

C29H37N7O5 — CID 22488182

IUPACtert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2CC(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C29H37N7O5/c1-20-15-25(33-27(32-20)35-10-9-30-19-35)36-12-11-34(28(38)41-29(2,3)4)18-22(36)17-26(37)31-8-7-21-5-6-23-24(16-21)40-14-13-39-23/h5-6,9-10,15-16,19,22H,7-8,11-14,17-18H2,1-4H3,(H,31,37)
InChIKeyJAVOWPFSLLEMOX-UHFFFAOYSA-N
MW563.66 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22488182) has the molecular formula C29H37N7O5 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID22488182
Molecular FormulaC29H37N7O5
Molecular Weight563.66 g/mol
Exact Mass563.29
IUPAC Nametert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2CC(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C29H37N7O5/c1-20-15-25(33-27(32-20)35-10-9-30-19-35)36-12-11-34(28(38)41-29(2,3)4)18-22(36)17-26(37)31-8-7-21-5-6-23-24(16-21)40-14-13-39-23/h5-6,9-10,15-16,19,22H,7-8,11-14,17-18H2,1-4H3,(H,31,37)
InChIKeyJAVOWPFSLLEMOX-UHFFFAOYSA-N
XLogP2.92
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22488182) is tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2CC(=O)NCCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1.
What is the InChIKey of tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is JAVOWPFSLLEMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O5/c1-20-15-25(33-27(32-20)35-10-9-30-19-35)36-12-11-34(28(38)41-29(2,3)4)18-22(36)17-26(37)31-8-7-21-5-6-23-24(16-21)40-14-13-39-23/h5-6,9-10,15-16,19,22H,7-8,11-14,17-18H2,1-4H3,(H,31,37).
What are the key properties of tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 563.66 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22488182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).