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

C35H41N7O6 — CID 22487508

IUPAC1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
SMILESCOc1ccc(CCCNC(=O)C2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C35H41N7O6/c1-23(2)26-19-32(39-35(38-26)41-13-12-36-21-41)40-14-15-42(33(43)18-25-8-10-29-31(17-25)48-22-47-29)27(20-40)34(44)37-11-5-6-24-7-9-28(45-3)30(16-24)46-4/h7-10,12-13,16-17,19,21,23,27H,5-6,11,14-15,18,20,22H2,1-4H3,(H,37,44)
InChIKeyNIMPJBJNDTVYDL-UHFFFAOYSA-N
MW655.76 g/mol
LogP3.54
Rot. Bonds12

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

1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide (PubChem CID 22487508) has the molecular formula C35H41N7O6 and a molecular weight of 655.76 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
PubChem CID22487508
Molecular FormulaC35H41N7O6
Molecular Weight655.76 g/mol
Exact Mass655.31
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
SMILESCOc1ccc(CCCNC(=O)C2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C35H41N7O6/c1-23(2)26-19-32(39-35(38-26)41-13-12-36-21-41)40-14-15-42(33(43)18-25-8-10-29-31(17-25)48-22-47-29)27(20-40)34(44)37-11-5-6-24-7-9-28(45-3)30(16-24)46-4/h7-10,12-13,16-17,19,21,23,27H,5-6,11,14-15,18,20,22H2,1-4H3,(H,37,44)
InChIKeyNIMPJBJNDTVYDL-UHFFFAOYSA-N
XLogP3.54
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 53.54
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 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide (CID 22487508) is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide is COc1ccc(CCCNC(=O)C2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(=O)Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?
The InChIKey is NIMPJBJNDTVYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O6/c1-23(2)26-19-32(39-35(38-26)41-13-12-36-21-41)40-14-15-42(33(43)18-25-8-10-29-31(17-25)48-22-47-29)27(20-40)34(44)37-11-5-6-24-7-9-28(45-3)30(16-24)46-4/h7-10,12-13,16-17,19,21,23,27H,5-6,11,14-15,18,20,22H2,1-4H3,(H,37,44).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?
1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide has a molecular weight of 655.76 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-[3-(3,4-dimethoxyphenyl)propyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide is sourced from PubChem (CID 22487508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).