N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide

C27H28N2O5 — CID 135152138

IUPACN-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
SMILESCC(C)(CO)CNC(=O)c1ccc(COc2coc(Cn3cc4ccccc4c3)cc2=O)cc1
InChIInChI=1S/C27H28N2O5/c1-27(2,18-30)17-28-26(32)20-9-7-19(8-10-20)15-34-25-16-33-23(11-24(25)31)14-29-12-21-5-3-4-6-22(21)13-29/h3-13,16,30H,14-15,17-18H2,1-2H3,(H,28,32)
InChIKeyKOSBPHZXGSQBMK-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.97
Rot. Bonds9

About N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide

N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide (PubChem CID 135152138) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
PubChem CID135152138
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC NameN-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
SMILESCC(C)(CO)CNC(=O)c1ccc(COc2coc(Cn3cc4ccccc4c3)cc2=O)cc1
InChIInChI=1S/C27H28N2O5/c1-27(2,18-30)17-28-26(32)20-9-7-19(8-10-20)15-34-25-16-33-23(11-24(25)31)14-29-12-21-5-3-4-6-22(21)13-29/h3-13,16,30H,14-15,17-18H2,1-2H3,(H,28,32)
InChIKeyKOSBPHZXGSQBMK-UHFFFAOYSA-N
XLogP3.97
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(isoindol-2-ylmethyl)-5-[(4-phenylphenyl)methoxy]pyran-4-one
CID 154989493
N,N-dimethyl-4-[[4-oxo-6-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-3-yl]oxymethyl]benzamide
CID 135151976
N-tert-butyl-4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide
CID 135151961
5-[(3-aminophenyl)methoxy]-2-(isoindol-2-ylmethyl)pyran-4-one
CID 135152238
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
4-[[6-[(5-bromoisoindol-2-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzonitrile
CID 135152130
4-[2-[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxyethyl]piperidine-1-carboxylic acid
CID 154989491
3-hydroxy-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 110465856
2-[4-[[6-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxymethyl]phenyl]benzonitrile
CID 46084090
2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 135152376
N-(1-benzylpiperidin-4-yl)-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 42227002
5-[(4-tert-butylphenyl)methoxy]-2-[[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]pyran-4-one
CID 92762143

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide (CID 135152138) is N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide is CC(C)(CO)CNC(=O)c1ccc(COc2coc(Cn3cc4ccccc4c3)cc2=O)cc1.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide?
The InChIKey is KOSBPHZXGSQBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-27(2,18-30)17-28-26(32)20-9-7-19(8-10-20)15-34-25-16-33-23(11-24(25)31)14-29-12-21-5-3-4-6-22(21)13-29/h3-13,16,30H,14-15,17-18H2,1-2H3,(H,28,32).
What are the key properties of N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide?
N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylpropyl)-4-[[6-(isoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]benzamide is sourced from PubChem (CID 135152138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).