tert-butyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

C28H35N7O5 — CID 22487966

IUPACtert-butyl 3-[2-[2-(1,3-benzodioxol-5-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)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C28H35N7O5/c1-19-13-24(32-26(31-19)34-10-9-29-17-34)35-12-11-33(27(37)40-28(2,3)4)16-21(35)15-25(36)30-8-7-20-5-6-22-23(14-20)39-18-38-22/h5-6,9-10,13-14,17,21H,7-8,11-12,15-16,18H2,1-4H3,(H,30,36)
InChIKeyZBCLEGZNFWEYBK-UHFFFAOYSA-N
MW549.63 g/mol
LogP2.87
Rot. Bonds7

About tert-butyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

tert-butyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22487966) has the molecular formula C28H35N7O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID22487966
Molecular FormulaC28H35N7O5
Molecular Weight549.63 g/mol
Exact Mass549.27
IUPAC Nametert-butyl 3-[2-[2-(1,3-benzodioxol-5-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)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C28H35N7O5/c1-19-13-24(32-26(31-19)34-10-9-29-17-34)35-12-11-33(27(37)40-28(2,3)4)16-21(35)15-25(36)30-8-7-20-5-6-22-23(14-20)39-18-38-22/h5-6,9-10,13-14,17,21H,7-8,11-12,15-16,18H2,1-4H3,(H,30,36)
InChIKeyZBCLEGZNFWEYBK-UHFFFAOYSA-N
XLogP2.87
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22487966) is tert-butyl 3-[2-[2-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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-(1,3-benzodioxol-5-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)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of tert-butyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is ZBCLEGZNFWEYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5/c1-19-13-24(32-26(31-19)34-10-9-29-17-34)35-12-11-33(27(37)40-28(2,3)4)16-21(35)15-25(36)30-8-7-20-5-6-22-23(14-20)39-18-38-22/h5-6,9-10,13-14,17,21H,7-8,11-12,15-16,18H2,1-4H3,(H,30,36).
What are the key properties of tert-butyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
tert-butyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 549.63 g/mol, XLogP of 2.87, 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-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22487966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).