2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde

C25H29N3O5 — CID 175275807

IUPAC2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1CCC(N2Cc3c(OCc4ccc(CNCCO)cc4)cccc3C2=O)CN1
InChIInChI=1S/C25H29N3O5/c29-11-10-26-12-17-4-6-18(7-5-17)16-33-24-3-1-2-20-21(24)14-28(25(20)32)19-8-9-22(27-13-19)23(31)15-30/h1-7,15,19,22,26-27,29H,8-14,16H2
InChIKeyISYZQHOCEKKIQI-UHFFFAOYSA-N
MW451.52 g/mol
LogP1.19
Rot. Bonds10

About 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde

2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde (PubChem CID 175275807) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
PubChem CID175275807
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1CCC(N2Cc3c(OCc4ccc(CNCCO)cc4)cccc3C2=O)CN1
InChIInChI=1S/C25H29N3O5/c29-11-10-26-12-17-4-6-18(7-5-17)16-33-24-3-1-2-20-21(24)14-28(25(20)32)19-8-9-22(27-13-19)23(31)15-30/h1-7,15,19,22,26-27,29H,8-14,16H2
InChIKeyISYZQHOCEKKIQI-UHFFFAOYSA-N
XLogP1.19
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-[5-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidin-2-yl]acetaldehyde
CID 174665320
formic acid;3-[7-[[4-[(2-methoxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334974
4-[(4-chlorophenyl)methoxy]-2-piperidin-3-yl-3H-isoindol-1-one
CID 154000705
[4-[[1-oxo-2-(2-oxoazepan-3-yl)-3H-isoindol-4-yl]oxymethyl]phenyl]methylcarbamic acid
CID 175025203
4-[[4-[(tert-butylamino)methyl]phenyl]methoxy]-2-(6-hydroxy-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170120490
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
4-[7-[[4-[(cyclohexylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389185
4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 167269658
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
2-[5-[7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-4,6-difluoro-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde
CID 170157823

Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde (CID 175275807) is 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde is O=CC(=O)C1CCC(N2Cc3c(OCc4ccc(CNCCO)cc4)cccc3C2=O)CN1.
What is the InChIKey of 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is ISYZQHOCEKKIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c29-11-10-26-12-17-4-6-18(7-5-17)16-33-24-3-1-2-20-21(24)14-28(25(20)32)19-8-9-22(27-13-19)23(31)15-30/h1-7,15,19,22,26-27,29H,8-14,16H2.
What are the key properties of 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde?
2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 451.52 g/mol, XLogP of 1.19, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-[[4-[(2-hydroxyethylamino)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175275807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).