benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine

C55H86N8O2 — CID 157215128

IUPACbenzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine
SMILESC.C.C.C1CCC(N2CCNCC2)C1.C1CCN(C2CCNCC2)C1.C1CCN(C2CCNCC2)CC1.O=C1NC(=O)c2cccc3cccc1c23.c1cc2c3c(cccc3c1)CNC2
InChIInChI=1S/C12H7NO2.C12H11N.C10H20N2.2C9H18N2.3CH4/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-2-8-11(7-1)9-3-5-10-6-4-9;1-2-4-9(3-1)11-7-5-10-6-8-11;;;/h1-6H,(H,13,14,15);1-6,13H,7-8H2;10-11H,1-9H2;2*9-10H,1-8H2;3*1H4
InChIKeyASICJDITDKTCOL-UHFFFAOYSA-N
MW891.35 g/mol
LogP8.97
Rot. Bonds3

About benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine

benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine (PubChem CID 157215128) has the molecular formula C55H86N8O2 and a molecular weight of 891.35 g/mol. Its IUPAC name is benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine.

Molecular Properties

Compound Namebenzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine
PubChem CID157215128
Molecular FormulaC55H86N8O2
Molecular Weight891.35 g/mol
Exact Mass890.69
IUPAC Namebenzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine
SMILESC.C.C.C1CCC(N2CCNCC2)C1.C1CCN(C2CCNCC2)C1.C1CCN(C2CCNCC2)CC1.O=C1NC(=O)c2cccc3cccc1c23.c1cc2c3c(cccc3c1)CNC2
InChIInChI=1S/C12H7NO2.C12H11N.C10H20N2.2C9H18N2.3CH4/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-2-8-11(7-1)9-3-5-10-6-4-9;1-2-4-9(3-1)11-7-5-10-6-8-11;;;/h1-6H,(H,13,14,15);1-6,13H,7-8H2;10-11H,1-9H2;2*9-10H,1-8H2;3*1H4
InChIKeyASICJDITDKTCOL-UHFFFAOYSA-N
XLogP8.97
TPSA104.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.35
LogP ≤ 58.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine?
The IUPAC name of benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine (CID 157215128) is benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine.
What is the SMILES notation for benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine?
The canonical SMILES for benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine is C.C.C.C1CCC(N2CCNCC2)C1.C1CCN(C2CCNCC2)C1.C1CCN(C2CCNCC2)CC1.O=C1NC(=O)c2cccc3cccc1c23.c1cc2c3c(cccc3c1)CNC2.
What is the InChIKey of benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine?
The InChIKey is ASICJDITDKTCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2.C12H11N.C10H20N2.2C9H18N2.3CH4/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11;1-3-9-4-2-6-11-8-13-7-10(5-1)12(9)11;1-2-8-12(9-3-1)10-4-6-11-7-5-10;1-2-8-11(7-1)9-3-5-10-6-4-9;1-2-4-9(3-1)11-7-5-10-6-8-11;;;/h1-6H,(H,13,14,15);1-6,13H,7-8H2;10-11H,1-9H2;2*9-10H,1-8H2;3*1H4.
What are the key properties of benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine?
benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine has a molecular weight of 891.35 g/mol, XLogP of 8.97, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[de]isoquinoline-1,3-dione;1-cyclopentylpiperazine;2,3-dihydro-1H-benzo[de]isoquinoline;methane;1-piperidin-4-ylpiperidine;4-pyrrolidin-1-ylpiperidine is sourced from PubChem (CID 157215128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).