4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H28N4O4 — CID 167723514

IUPAC4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCNCC5CCCCC54)c3C2=O)C(=O)N1
InChIInChI=1S/C23H28N4O4/c28-19-9-8-18(21(29)25-19)27-22(30)16-6-3-5-15(20(16)23(27)31)13-26-11-10-24-12-14-4-1-2-7-17(14)26/h3,5-6,14,17-18,24H,1-2,4,7-13H2,(H,25,28,29)
InChIKeyOOEZLXZNYMXOIE-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.05
Rot. Bonds3

About 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167723514) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167723514
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CN4CCNCC5CCCCC54)c3C2=O)C(=O)N1
InChIInChI=1S/C23H28N4O4/c28-19-9-8-18(21(29)25-19)27-22(30)16-6-3-5-15(20(16)23(27)31)13-26-11-10-24-12-14-4-1-2-7-17(14)26/h3,5-6,14,17-18,24H,1-2,4,7-13H2,(H,25,28,29)
InChIKeyOOEZLXZNYMXOIE-UHFFFAOYSA-N
XLogP1.05
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-3-ylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 167731617
4-[[2-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729265
4-[[4-(azepan-4-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741203
4-[(3-cyclopentylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735165
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-5-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728208
3-[4-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742703
4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717168
4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724156
4-[(2,6-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734647
2-(2,6-dioxopiperidin-3-yl)-4-[[3-(2-piperidin-3-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167735718
4-[[2-(aminomethyl)-3,3-dimethylpyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720175
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167723514) is 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CCNCC5CCCCC54)c3C2=O)C(=O)N1.
What is the InChIKey of 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OOEZLXZNYMXOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c28-19-9-8-18(21(29)25-19)27-22(30)16-6-3-5-15(20(16)23(27)31)13-26-11-10-24-12-14-4-1-2-7-17(14)26/h3,5-6,14,17-18,24H,1-2,4,7-13H2,(H,25,28,29).
What are the key properties of 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepin-1-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167723514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).