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

C31H33N7O5 — CID 22487824

IUPACbenzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OCc3ccccc3)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C31H33N7O5/c1-22-15-28(35-30(34-22)37-10-9-32-21-37)38-12-11-36(31(40)43-20-23-5-3-2-4-6-23)19-25(38)17-29(39)33-18-24-7-8-26-27(16-24)42-14-13-41-26/h2-10,15-16,21,25H,11-14,17-20H2,1H3,(H,33,39)
InChIKeyIPVUZAKAYUGZFT-UHFFFAOYSA-N
MW583.65 g/mol
LogP3.28
Rot. Bonds8

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

benzyl 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 22487824) has the molecular formula C31H33N7O5 and a molecular weight of 583.65 g/mol. Its IUPAC name is benzyl 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 Namebenzyl 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 CID22487824
Molecular FormulaC31H33N7O5
Molecular Weight583.65 g/mol
Exact Mass583.25
IUPAC Namebenzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OCc3ccccc3)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C31H33N7O5/c1-22-15-28(35-30(34-22)37-10-9-32-21-37)38-12-11-36(31(40)43-20-23-5-3-2-4-6-23)19-25(38)17-29(39)33-18-24-7-8-26-27(16-24)42-14-13-41-26/h2-10,15-16,21,25H,11-14,17-20H2,1H3,(H,33,39)
InChIKeyIPVUZAKAYUGZFT-UHFFFAOYSA-N
XLogP3.28
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 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 benzyl 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 benzyl 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 22487824) is benzyl 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 benzyl 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 benzyl 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 Cc1cc(N2CCN(C(=O)OCc3ccccc3)CC2CC(=O)NCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1.
What is the InChIKey of benzyl 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 IPVUZAKAYUGZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5/c1-22-15-28(35-30(34-22)37-10-9-32-21-37)38-12-11-36(31(40)43-20-23-5-3-2-4-6-23)19-25(38)17-29(39)33-18-24-7-8-26-27(16-24)42-14-13-41-26/h2-10,15-16,21,25H,11-14,17-20H2,1H3,(H,33,39).
What are the key properties of benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
benzyl 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 583.65 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 22487824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).