2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide

C31H36N6O6 — CID 159919348

IUPAC2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide
SMILESCc1ccc2c(C3CCN(CCc4c(C)nc5n(c4=O)CCCC5OCNC(=O)CN4C(=O)C=CC4=O)CC3)noc2c1
InChIInChI=1S/C31H36N6O6/c1-19-5-6-23-25(16-19)43-34-29(23)21-9-13-35(14-10-21)15-11-22-20(2)33-30-24(4-3-12-36(30)31(22)41)42-18-32-26(38)17-37-27(39)7-8-28(37)40/h5-8,16,21,24H,3-4,9-15,17-18H2,1-2H3,(H,32,38)
InChIKeyCATRKGZHDWZPEO-UHFFFAOYSA-N
MW588.67 g/mol
LogP2.27
Rot. Bonds9

About 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide

2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide (PubChem CID 159919348) has the molecular formula C31H36N6O6 and a molecular weight of 588.67 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide
PubChem CID159919348
Molecular FormulaC31H36N6O6
Molecular Weight588.67 g/mol
Exact Mass588.27
IUPAC Name2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide
SMILESCc1ccc2c(C3CCN(CCc4c(C)nc5n(c4=O)CCCC5OCNC(=O)CN4C(=O)C=CC4=O)CC3)noc2c1
InChIInChI=1S/C31H36N6O6/c1-19-5-6-23-25(16-19)43-34-29(23)21-9-13-35(14-10-21)15-11-22-20(2)33-30-24(4-3-12-36(30)31(22)41)42-18-32-26(38)17-37-27(39)7-8-28(37)40/h5-8,16,21,24H,3-4,9-15,17-18H2,1-2H3,(H,32,38)
InChIKeyCATRKGZHDWZPEO-UHFFFAOYSA-N
XLogP2.27
TPSA139.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide?
The IUPAC name of 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide (CID 159919348) is 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide.
What is the SMILES notation for 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide?
The canonical SMILES for 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide is Cc1ccc2c(C3CCN(CCc4c(C)nc5n(c4=O)CCCC5OCNC(=O)CN4C(=O)C=CC4=O)CC3)noc2c1.
What is the InChIKey of 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide?
The InChIKey is CATRKGZHDWZPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O6/c1-19-5-6-23-25(16-19)43-34-29(23)21-9-13-35(14-10-21)15-11-22-20(2)33-30-24(4-3-12-36(30)31(22)41)42-18-32-26(38)17-37-27(39)7-8-28(37)40/h5-8,16,21,24H,3-4,9-15,17-18H2,1-2H3,(H,32,38).
What are the key properties of 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide?
2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide has a molecular weight of 588.67 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrol-1-yl)-N-[[2-methyl-3-[2-[4-(6-methyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]oxymethyl]acetamide is sourced from PubChem (CID 159919348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).