2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione

C29H28N4O5 — CID 98128693

IUPAC2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C29H28N4O5/c34-22(16-33-26(35)20-5-1-3-17-4-2-6-21(23(17)20)27(33)36)31-12-9-30(10-13-31)11-14-32-28(37)24-18-7-8-19(15-18)25(24)29(32)38/h1-8,18-19,24-25H,9-16H2/t18-,19-,24-,25-/m0/s1
InChIKeyXTDHEOGJUOXHII-CWGXUGAXSA-N
MW512.57 g/mol
LogP1.39
Rot. Bonds5

About 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 98128693) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID98128693
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1
InChIInChI=1S/C29H28N4O5/c34-22(16-33-26(35)20-5-1-3-17-4-2-6-21(23(17)20)27(33)36)31-12-9-30(10-13-31)11-14-32-28(37)24-18-7-8-19(15-18)25(24)29(32)38/h1-8,18-19,24-25H,9-16H2/t18-,19-,24-,25-/m0/s1
InChIKeyXTDHEOGJUOXHII-CWGXUGAXSA-N
XLogP1.39
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
(1R,2S,6R,7R)-4-[2-[4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124753926
2-[2-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2906411
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5069803
(1R,2S,6S,7S)-4-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6551124
1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzo[cd]indol-2-one
CID 848359
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51149760
2-[2-(4-hydroxypiperidin-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 21393697
(1S,2R,6S,7R)-4-(2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7279451
2-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2930106
2-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2870515
2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
CID 124727291

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione (CID 98128693) is 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione is O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(CCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)CC1.
What is the InChIKey of 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is XTDHEOGJUOXHII-CWGXUGAXSA-N. The full InChI is InChI=1S/C29H28N4O5/c34-22(16-33-26(35)20-5-1-3-17-4-2-6-21(23(17)20)27(33)36)31-12-9-30(10-13-31)11-14-32-28(37)24-18-7-8-19(15-18)25(24)29(32)38/h1-8,18-19,24-25H,9-16H2/t18-,19-,24-,25-/m0/s1.
What are the key properties of 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 512.57 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 98128693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).