1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione

C30H33NO2 — CID 146916690

IUPAC1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione
SMILESO=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C30H33NO2/c32-29(20-24-10-4-1-5-11-24)22-27(23-30(33)21-25-12-6-2-7-13-25)26-14-16-28(17-15-26)31-18-8-3-9-19-31/h1-2,4-7,10-17,27H,3,8-9,18-23H2
InChIKeyACJDKQQBRNTXMD-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.16
Rot. Bonds10

About 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione

1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione (PubChem CID 146916690) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione.

Molecular Properties

Compound Name1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione
PubChem CID146916690
Molecular FormulaC30H33NO2
Molecular Weight439.60 g/mol
Exact Mass439.25
IUPAC Name1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione
SMILESO=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C30H33NO2/c32-29(20-24-10-4-1-5-11-24)22-27(23-30(33)21-25-12-6-2-7-13-25)26-14-16-28(17-15-26)31-18-8-3-9-19-31/h1-2,4-7,10-17,27H,3,8-9,18-23H2
InChIKeyACJDKQQBRNTXMD-UHFFFAOYSA-N
XLogP6.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione?
The IUPAC name of 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione (CID 146916690) is 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione.
What is the SMILES notation for 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione?
The canonical SMILES for 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione is O=C(Cc1ccccc1)CC(CC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione?
The InChIKey is ACJDKQQBRNTXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO2/c32-29(20-24-10-4-1-5-11-24)22-27(23-30(33)21-25-12-6-2-7-13-25)26-14-16-28(17-15-26)31-18-8-3-9-19-31/h1-2,4-7,10-17,27H,3,8-9,18-23H2.
What are the key properties of 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione?
1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione has a molecular weight of 439.60 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diphenyl-4-(4-piperidin-1-ylphenyl)heptane-2,6-dione is sourced from PubChem (CID 146916690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).