6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide

C27H28N2O3 — CID 87108947

IUPAC6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCN1Cc2cc(-c3ccccc3)ccc2C1=O)NOCc1ccccc1
InChIInChI=1S/C27H28N2O3/c30-26(28-32-20-21-10-4-1-5-11-21)14-8-3-9-17-29-19-24-18-23(15-16-25(24)27(29)31)22-12-6-2-7-13-22/h1-2,4-7,10-13,15-16,18H,3,8-9,14,17,19-20H2,(H,28,30)
InChIKeyVAEPFEXKNWYIBH-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.12
Rot. Bonds10

About 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide

6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide (PubChem CID 87108947) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide.

Molecular Properties

Compound Name6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide
PubChem CID87108947
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide
SMILESO=C(CCCCCN1Cc2cc(-c3ccccc3)ccc2C1=O)NOCc1ccccc1
InChIInChI=1S/C27H28N2O3/c30-26(28-32-20-21-10-4-1-5-11-21)14-8-3-9-17-29-19-24-18-23(15-16-25(24)27(29)31)22-12-6-2-7-13-22/h1-2,4-7,10-13,15-16,18H,3,8-9,14,17,19-20H2,(H,28,30)
InChIKeyVAEPFEXKNWYIBH-UHFFFAOYSA-N
XLogP5.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[6-(3,5-dimethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-phenylmethoxyhexanamide
CID 87109609
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
7-amino-N-phenylmethoxyheptanamide
CID 59535540
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
N-phenylmethoxyhexanamide
CID 60717350
5-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 18870951
8-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylmethoxyoctanamide
CID 86591426
8-amino-N-phenylmethoxyoctanamide;ethane;ethene
CID 143768165
chloro-[5-oxo-5-(phenylmethoxyamino)pentyl]azanide
CID 59535535
(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 70090921
6-phenyl-2-(2-phenylethyl)-3,4-dihydroisoquinolin-1-one
CID 165177850

Frequently Asked Questions

What is the IUPAC name of 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide?
The IUPAC name of 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide (CID 87108947) is 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide.
What is the SMILES notation for 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide?
The canonical SMILES for 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide is O=C(CCCCCN1Cc2cc(-c3ccccc3)ccc2C1=O)NOCc1ccccc1.
What is the InChIKey of 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide?
The InChIKey is VAEPFEXKNWYIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-26(28-32-20-21-10-4-1-5-11-21)14-8-3-9-17-29-19-24-18-23(15-16-25(24)27(29)31)22-12-6-2-7-13-22/h1-2,4-7,10-13,15-16,18H,3,8-9,14,17,19-20H2,(H,28,30).
What are the key properties of 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide?
6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide has a molecular weight of 428.53 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide is sourced from PubChem (CID 87108947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).