2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide

C36H43N7O6 — CID 22488625

IUPAC2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CC2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C36H43N7O6/c1-24(2)28-20-33(40-36(39-28)42-13-12-37-22-42)41-14-15-43(35(45)18-26-8-10-30-32(17-26)49-23-48-30)27(21-41)19-34(44)38-11-5-6-25-7-9-29(46-3)31(16-25)47-4/h7-10,12-13,16-17,20,22,24,27H,5-6,11,14-15,18-19,21,23H2,1-4H3,(H,38,44)
InChIKeyOGZRPCQRPDHMQG-UHFFFAOYSA-N
MW669.78 g/mol
LogP3.93
Rot. Bonds13

About 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide

2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide (PubChem CID 22488625) has the molecular formula C36H43N7O6 and a molecular weight of 669.78 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
PubChem CID22488625
Molecular FormulaC36H43N7O6
Molecular Weight669.78 g/mol
Exact Mass669.33
IUPAC Name2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
SMILESCOc1ccc(CCCNC(=O)CC2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C36H43N7O6/c1-24(2)28-20-33(40-36(39-28)42-13-12-37-22-42)41-14-15-43(35(45)18-26-8-10-30-32(17-26)49-23-48-30)27(21-41)19-34(44)38-11-5-6-25-7-9-29(46-3)31(16-25)47-4/h7-10,12-13,16-17,20,22,24,27H,5-6,11,14-15,18-19,21,23H2,1-4H3,(H,38,44)
InChIKeyOGZRPCQRPDHMQG-UHFFFAOYSA-N
XLogP3.93
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide (CID 22488625) is 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide.
What is the SMILES notation for 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The canonical SMILES for 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide is COc1ccc(CCCNC(=O)CC2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
The InChIKey is OGZRPCQRPDHMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O6/c1-24(2)28-20-33(40-36(39-28)42-13-12-37-22-42)41-14-15-43(35(45)18-26-8-10-30-32(17-26)49-23-48-30)27(21-41)19-34(44)38-11-5-6-25-7-9-29(46-3)31(16-25)47-4/h7-10,12-13,16-17,20,22,24,27H,5-6,11,14-15,18-19,21,23H2,1-4H3,(H,38,44).
What are the key properties of 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide?
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide has a molecular weight of 669.78 g/mol, XLogP of 3.93, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide is sourced from PubChem (CID 22488625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).