2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H23N3O3 — CID 119417879

IUPAC2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N1CCCNCC1
InChIInChI=1S/C15H23N3O3/c19-13(17-8-3-6-16-7-9-17)10-18-14(20)11-4-1-2-5-12(11)15(18)21/h11-12,16H,1-10H2
InChIKeyCVPWPJYGDBGNTB-UHFFFAOYSA-N
MW293.37 g/mol
LogP-0.02
Rot. Bonds2

About 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 119417879) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID119417879
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)N1CCCNCC1
InChIInChI=1S/C15H23N3O3/c19-13(17-8-3-6-16-7-9-17)10-18-14(20)11-4-1-2-5-12(11)15(18)21/h11-12,16H,1-10H2
InChIKeyCVPWPJYGDBGNTB-UHFFFAOYSA-N
XLogP-0.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55373623
2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513680
2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
2-(4-cyclopentylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone
CID 62370097
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119416655
2-cyclopentyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 50988752
5-bromo-2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119416654
1-(2-oxo-2-piperazin-1-ylethyl)pyrrole-2,5-dione
CID 61349224
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 119596061
1-(1,4-diazepan-1-yl)-2-[4-(dimethylamino)piperidin-1-yl]ethanone
CID 54981545
1-[2-(1,4-diazepan-1-yl)-2-oxoethyl]piperidin-2-one;hydrochloride
CID 119417380
N-[1-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]piperidin-4-yl]-4-fluorobenzamide
CID 92852778

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 119417879) is 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CCCCC2C1=O)N1CCCNCC1.
What is the InChIKey of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is CVPWPJYGDBGNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c19-13(17-8-3-6-16-7-9-17)10-18-14(20)11-4-1-2-5-12(11)15(18)21/h11-12,16H,1-10H2.
What are the key properties of 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 293.37 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 119417879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).