N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide

C30H31N7O5 — CID 22560460

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccnc(-n4ccnc4)n3)CC2CC(=O)NCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H31N7O5/c1-40-24-5-3-22(4-6-24)29(39)37-15-14-35(27-9-11-33-30(34-27)36-13-12-31-19-36)18-23(37)17-28(38)32-10-8-21-2-7-25-26(16-21)42-20-41-25/h2-7,9,11-13,16,19,23H,8,10,14-15,17-18,20H2,1H3,(H,32,38)
InChIKeyBBGTZWNVLCJCMK-UHFFFAOYSA-N
MW569.62 g/mol
LogP2.48
Rot. Bonds9

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide (PubChem CID 22560460) has the molecular formula C30H31N7O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide
PubChem CID22560460
Molecular FormulaC30H31N7O5
Molecular Weight569.62 g/mol
Exact Mass569.24
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3ccnc(-n4ccnc4)n3)CC2CC(=O)NCCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H31N7O5/c1-40-24-5-3-22(4-6-24)29(39)37-15-14-35(27-9-11-33-30(34-27)36-13-12-31-19-36)18-23(37)17-28(38)32-10-8-21-2-7-25-26(16-21)42-20-41-25/h2-7,9,11-13,16,19,23H,8,10,14-15,17-18,20H2,1H3,(H,32,38)
InChIKeyBBGTZWNVLCJCMK-UHFFFAOYSA-N
XLogP2.48
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 22488608
2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488400
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22487673
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 174356255
methyl 3-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488199
2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22488321
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
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
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
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488291
2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22487873
butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488269

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide (CID 22560460) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide is COc1ccc(C(=O)N2CCN(c3ccnc(-n4ccnc4)n3)CC2CC(=O)NCCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide?
The InChIKey is BBGTZWNVLCJCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O5/c1-40-24-5-3-22(4-6-24)29(39)37-15-14-35(27-9-11-33-30(34-27)36-13-12-31-19-36)18-23(37)17-28(38)32-10-8-21-2-7-25-26(16-21)42-20-41-25/h2-7,9,11-13,16,19,23H,8,10,14-15,17-18,20H2,1H3,(H,32,38).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide has a molecular weight of 569.62 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22560460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).