3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate

C26H25N3O4 — CID 4556705

IUPAC3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
SMILESO=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccccn1
InChIInChI=1S/C26H25N3O4/c30-24-19-9-6-8-18-22(28-14-4-1-5-15-28)12-11-20(23(18)19)25(31)29(24)16-7-17-33-26(32)21-10-2-3-13-27-21/h2-3,6,8-13H,1,4-5,7,14-17H2
InChIKeyCMAMMDXHNJEEDY-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.07
Rot. Bonds6

About 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate

3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate (PubChem CID 4556705) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
PubChem CID4556705
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate
SMILESO=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccccn1
InChIInChI=1S/C26H25N3O4/c30-24-19-9-6-8-18-22(28-14-4-1-5-15-28)12-11-20(23(18)19)25(31)29(24)16-7-17-33-26(32)21-10-2-3-13-27-21/h2-3,6,8-13H,1,4-5,7,14-17H2
InChIKeyCMAMMDXHNJEEDY-UHFFFAOYSA-N
XLogP4.07
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate?
The IUPAC name of 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate (CID 4556705) is 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate.
What is the SMILES notation for 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate?
The canonical SMILES for 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate is O=C(OCCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O)c1ccccn1.
What is the InChIKey of 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate?
The InChIKey is CMAMMDXHNJEEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-24-19-9-6-8-18-22(28-14-4-1-5-15-28)12-11-20(23(18)19)25(31)29(24)16-7-17-33-26(32)21-10-2-3-13-27-21/h2-3,6,8-13H,1,4-5,7,14-17H2.
What are the key properties of 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate?
3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)propyl pyridine-2-carboxylate is sourced from PubChem (CID 4556705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).