2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione

C25H31N3O5 — CID 124727291

IUPAC2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)OC[C@@H](O)CN1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C25H31N3O5/c1-25(2,3)33-16-18(29)14-26-10-12-27(13-11-26)21(30)15-28-23(31)19-8-4-6-17-7-5-9-20(22(17)19)24(28)32/h4-9,18,29H,10-16H2,1-3H3/t18-/m0/s1
InChIKeyKEPYEVLMQPDNHZ-SFHVURJKSA-N
MW453.54 g/mol
LogP1.76
Rot. Bonds6

About 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 124727291) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID124727291
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(C)OC[C@@H](O)CN1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C25H31N3O5/c1-25(2,3)33-16-18(29)14-26-10-12-27(13-11-26)21(30)15-28-23(31)19-8-4-6-17-7-5-9-20(22(17)19)24(28)32/h4-9,18,29H,10-16H2,1-3H3/t18-/m0/s1
InChIKeyKEPYEVLMQPDNHZ-SFHVURJKSA-N
XLogP1.76
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 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) is 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione is CC(C)(C)OC[C@@H](O)CN1CCN(C(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is KEPYEVLMQPDNHZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2,3)33-16-18(29)14-26-10-12-27(13-11-26)21(30)15-28-23(31)19-8-4-6-17-7-5-9-20(22(17)19)24(28)32/h4-9,18,29H,10-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 453.54 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperazin-1-yl]-2-oxoethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 124727291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).