3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione

C36H33N5O11 — CID 130407035

IUPAC3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione
SMILESCC(C)(C)OC(=O)[C@H](COc1ccc2nc(NC3CN(C(=O)O)C3)ccc2c1)ON1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1O
InChIInChI=1S/C28H28N4O8.C8H5NO3/c1-28(2,3)39-26(35)22(40-32-24(33)19-6-4-5-7-20(19)25(32)34)15-38-18-9-10-21-16(12-18)8-11-23(30-21)29-17-13-31(14-17)27(36)37;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h4-12,17,22H,13-15H2,1-3H3,(H,29,30)(H,36,37);1-4,12H/t22-;/m0./s1
InChIKeyDKGGYVAXNQBZDM-FTBISJDPSA-N
MW711.68 g/mol
LogP4.00
Rot. Bonds8

About 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione

3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione (PubChem CID 130407035) has the molecular formula C36H33N5O11 and a molecular weight of 711.68 g/mol. Its IUPAC name is 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione.

Molecular Properties

Compound Name3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione
PubChem CID130407035
Molecular FormulaC36H33N5O11
Molecular Weight711.68 g/mol
Exact Mass711.22
IUPAC Name3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione
SMILESCC(C)(C)OC(=O)[C@H](COc1ccc2nc(NC3CN(C(=O)O)C3)ccc2c1)ON1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1O
InChIInChI=1S/C28H28N4O8.C8H5NO3/c1-28(2,3)39-26(35)22(40-32-24(33)19-6-4-5-7-20(19)25(32)34)15-38-18-9-10-21-16(12-18)8-11-23(30-21)29-17-13-31(14-17)27(36)37;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h4-12,17,22H,13-15H2,1-3H3,(H,29,30)(H,36,37);1-4,12H/t22-;/m0./s1
InChIKeyDKGGYVAXNQBZDM-FTBISJDPSA-N
XLogP4.00
TPSA205.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.68
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione?
The IUPAC name of 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione (CID 130407035) is 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione.
What is the SMILES notation for 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione?
The canonical SMILES for 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione is CC(C)(C)OC(=O)[C@H](COc1ccc2nc(NC3CN(C(=O)O)C3)ccc2c1)ON1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1O.
What is the InChIKey of 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione?
The InChIKey is DKGGYVAXNQBZDM-FTBISJDPSA-N. The full InChI is InChI=1S/C28H28N4O8.C8H5NO3/c1-28(2,3)39-26(35)22(40-32-24(33)19-6-4-5-7-20(19)25(32)34)15-38-18-9-10-21-16(12-18)8-11-23(30-21)29-17-13-31(14-17)27(36)37;10-7-5-3-1-2-4-6(5)8(11)9(7)12/h4-12,17,22H,13-15H2,1-3H3,(H,29,30)(H,36,37);1-4,12H/t22-;/m0./s1.
What are the key properties of 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione?
3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione has a molecular weight of 711.68 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylic acid;2-hydroxyisoindole-1,3-dione is sourced from PubChem (CID 130407035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).