5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

C27H33N3O7 — CID 151266430

IUPAC5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCc1ccc(C(OCCN2CCOCC2)Oc2cccc3c2CN(C(CCC(=O)O)C(N)=O)C3=O)cc1
InChIInChI=1S/C27H33N3O7/c1-18-5-7-19(8-6-18)27(36-16-13-29-11-14-35-15-12-29)37-23-4-2-3-20-21(23)17-30(26(20)34)22(25(28)33)9-10-24(31)32/h2-8,22,27H,9-17H2,1H3,(H2,28,33)(H,31,32)
InChIKeyNVLDOSQYVGALEA-UHFFFAOYSA-N
MW511.58 g/mol
LogP2.10
Rot. Bonds12

About 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid

5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (PubChem CID 151266430) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
PubChem CID151266430
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
SMILESCc1ccc(C(OCCN2CCOCC2)Oc2cccc3c2CN(C(CCC(=O)O)C(N)=O)C3=O)cc1
InChIInChI=1S/C27H33N3O7/c1-18-5-7-19(8-6-18)27(36-16-13-29-11-14-35-15-12-29)37-23-4-2-3-20-21(23)17-30(26(20)34)22(25(28)33)9-10-24(31)32/h2-8,22,27H,9-17H2,1H3,(H2,28,33)(H,31,32)
InChIKeyNVLDOSQYVGALEA-UHFFFAOYSA-N
XLogP2.10
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid (CID 151266430) is 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is Cc1ccc(C(OCCN2CCOCC2)Oc2cccc3c2CN(C(CCC(=O)O)C(N)=O)C3=O)cc1.
What is the InChIKey of 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
The InChIKey is NVLDOSQYVGALEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-18-5-7-19(8-6-18)27(36-16-13-29-11-14-35-15-12-29)37-23-4-2-3-20-21(23)17-30(26(20)34)22(25(28)33)9-10-24(31)32/h2-8,22,27H,9-17H2,1H3,(H2,28,33)(H,31,32).
What are the key properties of 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid?
5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid has a molecular weight of 511.58 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[7-[(4-methylphenyl)-(2-morpholin-4-ylethoxy)methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 151266430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).