(3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid

C26H27N3O6 — CID 160501242

IUPAC(3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5NCC[C@@H]5C(=O)O)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C26H27N3O6/c30-18-8-9-21(23(31)12-18)28-14-20-19(25(28)32)2-1-3-24(20)35-15-17-6-4-16(5-7-17)13-29-22(26(33)34)10-11-27-29/h1-7,21-22,27H,8-15H2,(H,33,34)/t21?,22-/m1/s1
InChIKeyZXFRRASYDOTTID-FOIFJWKZSA-N
MW477.52 g/mol
LogP2.08
Rot. Bonds7

About (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid

(3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid (PubChem CID 160501242) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid
PubChem CID160501242
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name(3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5NCC[C@@H]5C(=O)O)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C26H27N3O6/c30-18-8-9-21(23(31)12-18)28-14-20-19(25(28)32)2-1-3-24(20)35-15-17-6-4-16(5-7-17)13-29-22(26(33)34)10-11-27-29/h1-7,21-22,27H,8-15H2,(H,33,34)/t21?,22-/m1/s1
InChIKeyZXFRRASYDOTTID-FOIFJWKZSA-N
XLogP2.08
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388936
4-[7-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388980
4-[3-oxo-7-[[4-[(3-phenoxyazetidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388902
4-[7-[[4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388983
4-[7-[[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388922
4-[7-[[4-[(cyclohexylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389185
4-[7-[[4-(oxan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389078
4-[7-[[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388884
4-[3-oxo-7-[[4-[[6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 158792100
2-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 58389099
4-[3-oxo-7-[[4-[[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389086
2-(4-methylidene-2-oxocyclohexyl)-4-phenylmethoxy-3H-isoindol-1-one
CID 147611609

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid?
The IUPAC name of (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid (CID 160501242) is (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid?
The canonical SMILES for (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid is O=C1CCC(N2Cc3c(OCc4ccc(CN5NCC[C@@H]5C(=O)O)cc4)cccc3C2=O)C(=O)C1.
What is the InChIKey of (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid?
The InChIKey is ZXFRRASYDOTTID-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H27N3O6/c30-18-8-9-21(23(31)12-18)28-14-20-19(25(28)32)2-1-3-24(20)35-15-17-6-4-16(5-7-17)13-29-22(26(33)34)10-11-27-29/h1-7,21-22,27H,8-15H2,(H,33,34)/t21?,22-/m1/s1.
What are the key properties of (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid?
(3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid is sourced from PubChem (CID 160501242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).