6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione

C28H32N4O3 — CID 44598682

IUPAC6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIInChI=1S/C28H32N4O3/c1-35-25-11-4-3-10-24(25)31-18-16-30(17-19-31)14-5-2-6-15-32-27(33)21-9-7-8-20-23(29)13-12-22(26(20)21)28(32)34/h3-4,7-13H,2,5-6,14-19,29H2,1H3
InChIKeyLNLAIHRJMZPBPK-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.02
Rot. Bonds8

About 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione

6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 44598682) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
PubChem CID44598682
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
SMILESCOc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1
InChIInChI=1S/C28H32N4O3/c1-35-25-11-4-3-10-24(25)31-18-16-30(17-19-31)14-5-2-6-15-32-27(33)21-9-7-8-20-23(29)13-12-22(26(20)21)28(32)34/h3-4,7-13H,2,5-6,14-19,29H2,1H3
InChIKeyLNLAIHRJMZPBPK-UHFFFAOYSA-N
XLogP4.02
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione (CID 44598682) is 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione is COc1ccccc1N1CCN(CCCCCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1.
What is the InChIKey of 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is LNLAIHRJMZPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-35-25-11-4-3-10-24(25)31-18-16-30(17-19-31)14-5-2-6-15-32-27(33)21-9-7-8-20-23(29)13-12-22(26(20)21)28(32)34/h3-4,7-13H,2,5-6,14-19,29H2,1H3.
What are the key properties of 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?
6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 472.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44598682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).