4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide

C36H50N2O8 — CID 178007715

IUPAC4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)NC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C)cc2)nc1
InChIInChI=1S/C36H50N2O8/c1-24(2)32(40)14-17-44-21-36(22-45-18-15-33(41)25(3)4,23-46-19-16-34(42)26(5)6)38-35(43)29-10-8-28(9-11-29)31-13-12-30(20-37-31)27(7)39/h8-13,20,24-26H,14-19,21-23H2,1-7H3,(H,38,43)
InChIKeyMROIQNJFBQJKQU-UHFFFAOYSA-N
MW638.80 g/mol
LogP5.32
Rot. Bonds22

About 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide

4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide (PubChem CID 178007715) has the molecular formula C36H50N2O8 and a molecular weight of 638.80 g/mol. Its IUPAC name is 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide
PubChem CID178007715
Molecular FormulaC36H50N2O8
Molecular Weight638.80 g/mol
Exact Mass638.36
IUPAC Name4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide
SMILESCC(=O)c1ccc(-c2ccc(C(=O)NC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C)cc2)nc1
InChIInChI=1S/C36H50N2O8/c1-24(2)32(40)14-17-44-21-36(22-45-18-15-33(41)25(3)4,23-46-19-16-34(42)26(5)6)38-35(43)29-10-8-28(9-11-29)31-13-12-30(20-37-31)27(7)39/h8-13,20,24-26H,14-19,21-23H2,1-7H3,(H,38,43)
InChIKeyMROIQNJFBQJKQU-UHFFFAOYSA-N
XLogP5.32
TPSA137.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-4-[4-(2-methylpropanoyl)phenyl]benzamide;molecular hydrogen
CID 171557195
N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide
CID 176953313
tert-butyl 3-[2-[(4-acetylbenzoyl)amino]-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 58107588
4-(5-acetyl-2-pyridinyl)-N-naphthalen-1-ylbenzamide
CID 170421596
1-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]ethanone
CID 39773387
ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one
CID 177178068
3-[2-[[3,5-bis[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]carbamoyl]benzoyl]amino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 15011250
5-[5-(2-methylpropanoyl)-2-pyridinyl]-N-[1-(3-oxobutoxy)-3-(3-oxopentoxy)propan-2-yl]pyridine-2-carboxamide
CID 178008193
6-(4-fluorophenyl)pyridine-3-carboxylic acid
CID 22730186
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
6-(5-carboxy-2-pyridinyl)pyridine-3-carboxylic acid;methyl 6-(5-acetyl-2-pyridinyl)pyridine-3-carboxylate;thionyl dichloride
CID 157147415
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504

Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide?
The IUPAC name of 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide (CID 178007715) is 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide.
What is the SMILES notation for 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide?
The canonical SMILES for 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide is CC(=O)c1ccc(-c2ccc(C(=O)NC(COCCC(=O)C(C)C)(COCCC(=O)C(C)C)COCCC(=O)C(C)C)cc2)nc1.
What is the InChIKey of 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide?
The InChIKey is MROIQNJFBQJKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O8/c1-24(2)32(40)14-17-44-21-36(22-45-18-15-33(41)25(3)4,23-46-19-16-34(42)26(5)6)38-35(43)29-10-8-28(9-11-29)31-13-12-30(20-37-31)27(7)39/h8-13,20,24-26H,14-19,21-23H2,1-7H3,(H,38,43).
What are the key properties of 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide?
4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide has a molecular weight of 638.80 g/mol, XLogP of 5.32, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-pyridinyl)-N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]benzamide is sourced from PubChem (CID 178007715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).