methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

C25H29N7O5 — CID 22487980

IUPACmethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C25H29N7O5/c1-17-11-22(29-24(28-17)31-6-5-26-16-31)32-8-7-30(25(34)35-2)15-19(32)13-23(33)27-14-18-3-4-20-21(12-18)37-10-9-36-20/h3-6,11-12,16,19H,7-10,13-15H2,1-2H3,(H,27,33)
InChIKeyFNIUTKZFPQRDOS-UHFFFAOYSA-N
MW507.55 g/mol
LogP1.71
Rot. Bonds6

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

methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22487980) has the molecular formula C25H29N7O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID22487980
Molecular FormulaC25H29N7O5
Molecular Weight507.55 g/mol
Exact Mass507.22
IUPAC Namemethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C25H29N7O5/c1-17-11-22(29-24(28-17)31-6-5-26-16-31)32-8-7-30(25(34)35-2)15-19(32)13-23(33)27-14-18-3-4-20-21(12-18)37-10-9-36-20/h3-6,11-12,16,19H,7-10,13-15H2,1-2H3,(H,27,33)
InChIKeyFNIUTKZFPQRDOS-UHFFFAOYSA-N
XLogP1.71
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-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 methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22487980) is methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is COC(=O)N1CCN(c2cc(C)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is FNIUTKZFPQRDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O5/c1-17-11-22(29-24(28-17)31-6-5-26-16-31)32-8-7-30(25(34)35-2)15-19(32)13-23(33)27-14-18-3-4-20-21(12-18)37-10-9-36-20/h3-6,11-12,16,19H,7-10,13-15H2,1-2H3,(H,27,33).
What are the key properties of methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22487980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).