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

C28H30N2O5 — CID 58388980

IUPAC4-[7-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5C6CCC5COC6)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C28H30N2O5/c31-22-10-11-25(26(32)12-22)30-14-24-23(28(30)33)2-1-3-27(24)35-15-19-6-4-18(5-7-19)13-29-20-8-9-21(29)17-34-16-20/h1-7,20-21,25H,8-17H2
InChIKeyCONLYRYOJPUJTP-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.28
Rot. Bonds6

About 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

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 (PubChem CID 58388980) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[7-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID58388980
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name4-[7-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESO=C1CCC(N2Cc3c(OCc4ccc(CN5C6CCC5COC6)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C28H30N2O5/c31-22-10-11-25(26(32)12-22)30-14-24-23(28(30)33)2-1-3-27(24)35-15-19-6-4-18(5-7-19)13-29-20-8-9-21(29)17-34-16-20/h1-7,20-21,25H,8-17H2
InChIKeyCONLYRYOJPUJTP-UHFFFAOYSA-N
XLogP3.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[7-[[4-(oxan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389078
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-[(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-[[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-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388884
4-[7-[[4-[(N-methylanilino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388936
(3R)-2-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrazolidine-3-carboxylic acid
CID 160501242
4-[[4-[[(3R,5S)-3,5-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 118118354
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
2-(4-methylidene-2-oxocyclohexyl)-4-phenylmethoxy-3H-isoindol-1-one
CID 147611609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2Cc3c(OCc4ccc(CN5C6CCC5COC6)cc4)cccc3C2=O)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is CONLYRYOJPUJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-22-10-11-25(26(32)12-22)30-14-24-23(28(30)33)2-1-3-27(24)35-15-19-6-4-18(5-7-19)13-29-20-8-9-21(29)17-34-16-20/h1-7,20-21,25H,8-17H2.
What are the key properties of 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?
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 has a molecular weight of 474.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58388980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).