3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide

C32H36N8O5 — CID 22487547

IUPAC3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(C)nc(-n4ccnc4)n3)C(CC(=O)NCCc3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C32H36N8O5/c1-22-17-29(37-31(35-22)39-12-11-33-21-39)40-14-13-38(32(42)36-24-4-6-26(43-2)7-5-24)20-25(40)19-30(41)34-10-9-23-3-8-27-28(18-23)45-16-15-44-27/h3-8,11-12,17-18,21,25H,9-10,13-16,19-20H2,1-2H3,(H,34,41)(H,36,42)
InChIKeyGENDMDVKHGALHO-UHFFFAOYSA-N
MW612.69 g/mol
LogP3.22
Rot. Bonds9

About 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide

3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 22487547) has the molecular formula C32H36N8O5 and a molecular weight of 612.69 g/mol. Its IUPAC name is 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID22487547
Molecular FormulaC32H36N8O5
Molecular Weight612.69 g/mol
Exact Mass612.28
IUPAC Name3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(C)nc(-n4ccnc4)n3)C(CC(=O)NCCc3ccc4c(c3)OCCO4)C2)cc1
InChIInChI=1S/C32H36N8O5/c1-22-17-29(37-31(35-22)39-12-11-33-21-39)40-14-13-38(32(42)36-24-4-6-26(43-2)7-5-24)20-25(40)19-30(41)34-10-9-23-3-8-27-28(18-23)45-16-15-44-27/h3-8,11-12,17-18,21,25H,9-10,13-16,19-20H2,1-2H3,(H,34,41)(H,36,42)
InChIKeyGENDMDVKHGALHO-UHFFFAOYSA-N
XLogP3.22
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 22487547) is 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3cc(C)nc(-n4ccnc4)n3)C(CC(=O)NCCc3ccc4c(c3)OCCO4)C2)cc1.
What is the InChIKey of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is GENDMDVKHGALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O5/c1-22-17-29(37-31(35-22)39-12-11-33-21-39)40-14-13-38(32(42)36-24-4-6-26(43-2)7-5-24)20-25(40)19-30(41)34-10-9-23-3-8-27-28(18-23)45-16-15-44-27/h3-8,11-12,17-18,21,25H,9-10,13-16,19-20H2,1-2H3,(H,34,41)(H,36,42).
What are the key properties of 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 612.69 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 22487547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).