2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione

C40H36N2O4 — CID 3874151

IUPAC2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(c1ccc(N2CCCCC2)cc1)C1(c2ccc(N3CCCCC3)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H36N2O4/c43-35-31-11-3-4-12-32(31)36(44)39(35,27-15-19-29(20-16-27)41-23-7-1-8-24-41)40(37(45)33-13-5-6-14-34(33)38(40)46)28-17-21-30(22-18-28)42-25-9-2-10-26-42/h3-6,11-22H,1-2,7-10,23-26H2
InChIKeyMEOZQLVLVRIILP-UHFFFAOYSA-N
MW608.74 g/mol
LogP7.00
Rot. Bonds5

About 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione

2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione (PubChem CID 3874151) has the molecular formula C40H36N2O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione.

Molecular Properties

Compound Name2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione
PubChem CID3874151
Molecular FormulaC40H36N2O4
Molecular Weight608.74 g/mol
Exact Mass608.27
IUPAC Name2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(c1ccc(N2CCCCC2)cc1)C1(c2ccc(N3CCCCC3)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H36N2O4/c43-35-31-11-3-4-12-32(31)36(44)39(35,27-15-19-29(20-16-27)41-23-7-1-8-24-41)40(37(45)33-13-5-6-14-34(33)38(40)46)28-17-21-30(22-18-28)42-25-9-2-10-26-42/h3-6,11-22H,1-2,7-10,23-26H2
InChIKeyMEOZQLVLVRIILP-UHFFFAOYSA-N
XLogP7.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione?
The IUPAC name of 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione (CID 3874151) is 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione.
What is the SMILES notation for 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione?
The canonical SMILES for 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione is O=C1c2ccccc2C(=O)C1(c1ccc(N2CCCCC2)cc1)C1(c2ccc(N3CCCCC3)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione?
The InChIKey is MEOZQLVLVRIILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O4/c43-35-31-11-3-4-12-32(31)36(44)39(35,27-15-19-29(20-16-27)41-23-7-1-8-24-41)40(37(45)33-13-5-6-14-34(33)38(40)46)28-17-21-30(22-18-28)42-25-9-2-10-26-42/h3-6,11-22H,1-2,7-10,23-26H2.
What are the key properties of 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione?
2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione has a molecular weight of 608.74 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-2-(4-piperidin-1-ylphenyl)inden-2-yl]-2-(4-piperidin-1-ylphenyl)indene-1,3-dione is sourced from PubChem (CID 3874151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).