benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate

C32H35N7O5 — CID 22487798

IUPACbenzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)c1cc(N2CCN(C(=O)OCc3ccccc3)C(C(=O)NCc3ccc4c(c3)OCCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C32H35N7O5/c1-22(2)25-17-29(36-31(35-25)38-11-10-33-21-38)37-12-13-39(32(41)44-20-23-6-4-3-5-7-23)26(19-37)30(40)34-18-24-8-9-27-28(16-24)43-15-14-42-27/h3-11,16-17,21-22,26H,12-15,18-20H2,1-2H3,(H,34,40)
InChIKeyKNJVWQITWBUNDI-UHFFFAOYSA-N
MW597.68 g/mol
LogP3.70
Rot. Bonds8

About benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate

benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22487798) has the molecular formula C32H35N7O5 and a molecular weight of 597.68 g/mol. Its IUPAC name is benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID22487798
Molecular FormulaC32H35N7O5
Molecular Weight597.68 g/mol
Exact Mass597.27
IUPAC Namebenzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCC(C)c1cc(N2CCN(C(=O)OCc3ccccc3)C(C(=O)NCc3ccc4c(c3)OCCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C32H35N7O5/c1-22(2)25-17-29(36-31(35-25)38-11-10-33-21-38)37-12-13-39(32(41)44-20-23-6-4-3-5-7-23)26(19-37)30(40)34-18-24-8-9-27-28(16-24)43-15-14-42-27/h3-11,16-17,21-22,26H,12-15,18-20H2,1-2H3,(H,34,40)
InChIKeyKNJVWQITWBUNDI-UHFFFAOYSA-N
XLogP3.70
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22487798) is benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate is CC(C)c1cc(N2CCN(C(=O)OCc3ccccc3)C(C(=O)NCc3ccc4c(c3)OCCO4)C2)nc(-n2ccnc2)n1.
What is the InChIKey of benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is KNJVWQITWBUNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O5/c1-22(2)25-17-29(36-31(35-25)38-11-10-33-21-38)37-12-13-39(32(41)44-20-23-6-4-3-5-7-23)26(19-37)30(40)34-18-24-8-9-27-28(16-24)43-15-14-42-27/h3-11,16-17,21-22,26H,12-15,18-20H2,1-2H3,(H,34,40).
What are the key properties of benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate?
benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 597.68 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22487798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).