3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H26N4O4 — CID 167730033

IUPAC3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCNCC(CO)C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H26N4O4/c25-12-13-8-21-6-7-23(9-13)10-14-2-1-3-15-16(14)11-24(20(15)28)17-4-5-18(26)22-19(17)27/h1-3,13,17,21,25H,4-12H2,(H,22,26,27)
InChIKeyUQCPZJNCZMFLBF-UHFFFAOYSA-N
MW386.45 g/mol
LogP-0.54
Rot. Bonds4

About 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167730033) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167730033
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN4CCNCC(CO)C4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H26N4O4/c25-12-13-8-21-6-7-23(9-13)10-14-2-1-3-15-16(14)11-24(20(15)28)17-4-5-18(26)22-19(17)27/h1-3,13,17,21,25H,4-12H2,(H,22,26,27)
InChIKeyUQCPZJNCZMFLBF-UHFFFAOYSA-N
XLogP-0.54
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[3-oxo-7-[(3-piperidin-4-ylpyrrolidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723587
3-[3-oxo-7-[[3-(3-piperidin-3-ylpropyl)azetidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729453
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[3-oxo-7-[(3-pyrrolidin-3-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721734
3-[7-[(3-aminopiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728297
3-[7-[[3-(fluoromethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717343
3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]piperazine-2-carboxamide
CID 167729974
3-[3-oxo-7-[(2-piperidin-4-ylmorpholin-4-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717233
3-[7-[[2-(fluoromethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739208

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167730033) is 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN4CCNCC(CO)C4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UQCPZJNCZMFLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c25-12-13-8-21-6-7-23(9-13)10-14-2-1-3-15-16(14)11-24(20(15)28)17-4-5-18(26)22-19(17)27/h1-3,13,17,21,25H,4-12H2,(H,22,26,27).
What are the key properties of 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 386.45 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167730033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).