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

C32H33N7O6 — CID 22488298

IUPAC1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
SMILESCC(C)c1cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C32H33N7O6/c1-20(2)23-14-29(36-32(35-23)38-8-7-33-17-38)37-9-10-39(30(40)13-21-3-5-25-27(11-21)44-18-42-25)24(16-37)31(41)34-15-22-4-6-26-28(12-22)45-19-43-26/h3-8,11-12,14,17,20,24H,9-10,13,15-16,18-19H2,1-2H3,(H,34,41)
InChIKeyBOGFINXKEDQUED-UHFFFAOYSA-N
MW611.66 g/mol
LogP2.82
Rot. Bonds8

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

1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide (PubChem CID 22488298) has the molecular formula C32H33N7O6 and a molecular weight of 611.66 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
PubChem CID22488298
Molecular FormulaC32H33N7O6
Molecular Weight611.66 g/mol
Exact Mass611.25
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide
SMILESCC(C)c1cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C32H33N7O6/c1-20(2)23-14-29(36-32(35-23)38-8-7-33-17-38)37-9-10-39(30(40)13-21-3-5-25-27(11-21)44-18-42-25)24(16-37)31(41)34-15-22-4-6-26-28(12-22)45-19-43-26/h3-8,11-12,14,17,20,24H,9-10,13,15-16,18-19H2,1-2H3,(H,34,41)
InChIKeyBOGFINXKEDQUED-UHFFFAOYSA-N
XLogP2.82
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide (CID 22488298) is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide is CC(C)c1cc(N2CCN(C(=O)Cc3ccc4c(c3)OCO4)C(C(=O)NCc3ccc4c(c3)OCO4)C2)nc(-n2ccnc2)n1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?
The InChIKey is BOGFINXKEDQUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O6/c1-20(2)23-14-29(36-32(35-23)38-8-7-33-17-38)37-9-10-39(30(40)13-21-3-5-25-27(11-21)44-18-42-25)24(16-37)31(41)34-15-22-4-6-26-28(12-22)45-19-43-26/h3-8,11-12,14,17,20,24H,9-10,13,15-16,18-19H2,1-2H3,(H,34,41).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide?
1-[2-(1,3-benzodioxol-5-yl)acetyl]-N-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide has a molecular weight of 611.66 g/mol, XLogP of 2.82, 8 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-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazine-2-carboxamide is sourced from PubChem (CID 22488298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).