benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

C30H31N7O5 — CID 22560513

IUPACbenzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESO=C(CC1CN(C(=O)OCc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1cccc2c1OCCO2
InChIInChI=1S/C30H31N7O5/c38-27(33-18-23-7-4-8-25-28(23)41-16-15-40-25)17-24-19-35(30(39)42-20-22-5-2-1-3-6-22)13-14-37(24)26-9-10-32-29(34-26)36-12-11-31-21-36/h1-12,21,24H,13-20H2,(H,33,38)
InChIKeyJKGLKRNQPONDCJ-UHFFFAOYSA-N
MW569.62 g/mol
LogP2.97
Rot. Bonds8

About benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate

benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22560513) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID22560513
Molecular FormulaC30H31N7O5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC Namebenzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESO=C(CC1CN(C(=O)OCc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1cccc2c1OCCO2
InChIInChI=1S/C30H31N7O5/c38-27(33-18-23-7-4-8-25-28(23)41-16-15-40-25)17-24-19-35(30(39)42-20-22-5-2-1-3-6-22)13-14-37(24)26-9-10-32-29(34-26)36-12-11-31-21-36/h1-12,21,24H,13-20H2,(H,33,38)
InChIKeyJKGLKRNQPONDCJ-UHFFFAOYSA-N
XLogP2.97
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571
N-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 54214020
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
tert-butyl 4-(2-imidazol-1-ylpyrimidin-4-yl)-3-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
CID 134535303
2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 69348888
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 22488591
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 22487557
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 69349091
N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 18459824
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
CID 69348448

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22560513) is benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate is O=C(CC1CN(C(=O)OCc2ccccc2)CCN1c1ccnc(-n2ccnc2)n1)NCc1cccc2c1OCCO2.
What is the InChIKey of benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is JKGLKRNQPONDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c38-27(33-18-23-7-4-8-25-28(23)41-16-15-40-25)17-24-19-35(30(39)42-20-22-5-2-1-3-6-22)13-14-37(24)26-9-10-32-29(34-26)36-12-11-31-21-36/h1-12,21,24H,13-20H2,(H,33,38).
What are the key properties of benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate?
benzyl 3-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 569.62 g/mol, XLogP of 2.97, 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-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22560513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).