2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial

C26H30N2O5 — CID 129236680

IUPAC2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESO=CCCC(C=O)N1Cc2c(OCc3ccc(CN4CCCOCC4)cc3)cccc2C1=O
InChIInChI=1S/C26H30N2O5/c29-13-2-4-22(18-30)28-17-24-23(26(28)31)5-1-6-25(24)33-19-21-9-7-20(8-10-21)16-27-11-3-14-32-15-12-27/h1,5-10,13,18,22H,2-4,11-12,14-17,19H2
InChIKeyCHBHNWSUHCPPQE-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.99
Rot. Bonds10

About 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial

2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial (PubChem CID 129236680) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial.

Molecular Properties

Compound Name2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
PubChem CID129236680
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
SMILESO=CCCC(C=O)N1Cc2c(OCc3ccc(CN4CCCOCC4)cc3)cccc2C1=O
InChIInChI=1S/C26H30N2O5/c29-13-2-4-22(18-30)28-17-24-23(26(28)31)5-1-6-25(24)33-19-21-9-7-20(8-10-21)16-27-11-3-14-32-15-12-27/h1,5-10,13,18,22H,2-4,11-12,14-17,19H2
InChIKeyCHBHNWSUHCPPQE-UHFFFAOYSA-N
XLogP2.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4-tetrahydroxy-N-methyl-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 135292752
2-[7-[[5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 145070137
2-[7-[[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 129236667
2-[7-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 130311984
2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 138526825
(2S)-2,3,3,4,4-pentadeuterio-2-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxohexanamide
CID 130434102
CID 144674106
CID 144674106
CID 144673980
CID 144673980
1-deuterio-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582759
3-benzyl-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 90036367
3,3,5-trideuterio-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 77107517
(5S)-3,3,4,4,5-pentadeuterio-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118583001

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The IUPAC name of 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial (CID 129236680) is 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial.
What is the SMILES notation for 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The canonical SMILES for 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial is O=CCCC(C=O)N1Cc2c(OCc3ccc(CN4CCCOCC4)cc3)cccc2C1=O.
What is the InChIKey of 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
The InChIKey is CHBHNWSUHCPPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c29-13-2-4-22(18-30)28-17-24-23(26(28)31)5-1-6-25(24)33-19-21-9-7-20(8-10-21)16-27-11-3-14-32-15-12-27/h1,5-10,13,18,22H,2-4,11-12,14-17,19H2.
What are the key properties of 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial?
2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial has a molecular weight of 450.54 g/mol, XLogP of 2.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pentanedial is sourced from PubChem (CID 129236680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).