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

C32H36N8O5 — CID 22487810

IUPAC3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(C(C)C)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C32H36N8O5/c1-21(2)26-16-29(37-31(36-26)39-11-10-33-19-39)40-13-12-38(32(42)35-23-5-7-25(43-3)8-6-23)18-24(40)15-30(41)34-17-22-4-9-27-28(14-22)45-20-44-27/h4-11,14,16,19,21,24H,12-13,15,17-18,20H2,1-3H3,(H,34,41)(H,35,42)
InChIKeyCGZANLCBGNRGLS-UHFFFAOYSA-N
MW612.69 g/mol
LogP3.95
Rot. Bonds9

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

3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 22487810) has the molecular formula C32H36N8O5 and a molecular weight of 612.69 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
PubChem CID22487810
Molecular FormulaC32H36N8O5
Molecular Weight612.69 g/mol
Exact Mass612.28
IUPAC Name3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(C(C)C)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C32H36N8O5/c1-21(2)26-16-29(37-31(36-26)39-11-10-33-19-39)40-13-12-38(32(42)35-23-5-7-25(43-3)8-6-23)18-24(40)15-30(41)34-17-22-4-9-27-28(14-22)45-20-44-27/h4-11,14,16,19,21,24H,12-13,15,17-18,20H2,1-3H3,(H,34,41)(H,35,42)
InChIKeyCGZANLCBGNRGLS-UHFFFAOYSA-N
XLogP3.95
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 22487810) is 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3cc(C(C)C)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is CGZANLCBGNRGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O5/c1-21(2)26-16-29(37-31(36-26)39-11-10-33-19-39)40-13-12-38(32(42)35-23-5-7-25(43-3)8-6-23)18-24(40)15-30(41)34-17-22-4-9-27-28(14-22)45-20-44-27/h4-11,14,16,19,21,24H,12-13,15,17-18,20H2,1-3H3,(H,34,41)(H,35,42).
What are the key properties of 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide?
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 612.69 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 22487810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).