2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide

C72H66N16O8 — CID 159369955

IUPAC2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide
SMILESNc1c2ccccc2c(CN2CCN(c3ccnc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)c2ccccc12.O=C(CC1CN(Cc2c3ccccc3c([N+](=O)[O-])c3ccccc23)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C36H32N8O5.C36H34N8O3/c45-34(39-19-24-9-10-31-32(17-24)49-23-48-31)18-25-20-41(15-16-43(25)33-11-12-38-36(40-33)42-14-13-37-22-42)21-30-26-5-1-3-7-28(26)35(44(46)47)29-8-4-2-6-27(29)30;37-35-28-7-3-1-5-26(28)30(27-6-2-4-8-29(27)35)21-42-15-16-44(33-11-12-39-36(41-33)43-14-13-38-22-43)25(20-42)18-34(45)40-19-24-9-10-31-32(17-24)47-23-46-31/h1-14,17,22,25H,15-16,18-21,23H2,(H,39,45);1-14,17,22,25H,15-16,18-21,23,37H2,(H,40,45)
InChIKeyLJPOHXQLVQHXLW-UHFFFAOYSA-N
MW1283.42 g/mol
LogP9.68
Rot. Bonds17

About 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide

2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide (PubChem CID 159369955) has the molecular formula C72H66N16O8 and a molecular weight of 1283.42 g/mol. Its IUPAC name is 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide
PubChem CID159369955
Molecular FormulaC72H66N16O8
Molecular Weight1283.42 g/mol
Exact Mass1282.52
IUPAC Name2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide
SMILESNc1c2ccccc2c(CN2CCN(c3ccnc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)c2ccccc12.O=C(CC1CN(Cc2c3ccccc3c([N+](=O)[O-])c3ccccc23)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C36H32N8O5.C36H34N8O3/c45-34(39-19-24-9-10-31-32(17-24)49-23-48-31)18-25-20-41(15-16-43(25)33-11-12-38-36(40-33)42-14-13-37-22-42)21-30-26-5-1-3-7-28(26)35(44(46)47)29-8-4-2-6-27(29)30;37-35-28-7-3-1-5-26(28)30(27-6-2-4-8-29(27)35)21-42-15-16-44(33-11-12-39-36(41-33)43-14-13-38-22-43)25(20-42)18-34(45)40-19-24-9-10-31-32(17-24)47-23-46-31/h1-14,17,22,25H,15-16,18-21,23H2,(H,39,45);1-14,17,22,25H,15-16,18-21,23,37H2,(H,40,45)
InChIKeyLJPOHXQLVQHXLW-UHFFFAOYSA-N
XLogP9.68
TPSA264.44 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.42
LogP ≤ 59.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide with MolForge

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Related Compounds

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
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488434
butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488269
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-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488517
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
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-2-ylmethyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 91463919
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-benzyl-4-(2-imidazol-1-yl-5-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22487764
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide?
The IUPAC name of 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide (CID 159369955) is 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide.
What is the SMILES notation for 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide?
The canonical SMILES for 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide is Nc1c2ccccc2c(CN2CCN(c3ccnc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)c2ccccc12.O=C(CC1CN(Cc2c3ccccc3c([N+](=O)[O-])c3ccccc23)CCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide?
The InChIKey is LJPOHXQLVQHXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O5.C36H34N8O3/c45-34(39-19-24-9-10-31-32(17-24)49-23-48-31)18-25-20-41(15-16-43(25)33-11-12-38-36(40-33)42-14-13-37-22-42)21-30-26-5-1-3-7-28(26)35(44(46)47)29-8-4-2-6-27(29)30;37-35-28-7-3-1-5-26(28)30(27-6-2-4-8-29(27)35)21-42-15-16-44(33-11-12-39-36(41-33)43-14-13-38-22-43)25(20-42)18-34(45)40-19-24-9-10-31-32(17-24)47-23-46-31/h1-14,17,22,25H,15-16,18-21,23H2,(H,39,45);1-14,17,22,25H,15-16,18-21,23,37H2,(H,40,45).
What are the key properties of 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide?
2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide has a molecular weight of 1283.42 g/mol, XLogP of 9.68, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(10-aminoanthracen-9-yl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-(1,3-benzodioxol-5-ylmethyl)acetamide;N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-[(10-nitroanthracen-9-yl)methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 159369955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).