2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione

C24H29NO3 — CID 86573229

IUPAC2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESCC(=O)C(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C24H29NO3/c1-16(26)20(17-10-4-2-5-11-17)21-22(25-14-8-3-9-15-25)24(28)19-13-7-6-12-18(19)23(21)27/h6-7,12-13,17,20H,2-5,8-11,14-15H2,1H3
InChIKeyIGWVUTGLJVAQOA-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.59
Rot. Bonds4

About 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione

2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 86573229) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID86573229
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESCC(=O)C(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)C1CCCCC1
InChIInChI=1S/C24H29NO3/c1-16(26)20(17-10-4-2-5-11-17)21-22(25-14-8-3-9-15-25)24(28)19-13-7-6-12-18(19)23(21)27/h6-7,12-13,17,20H,2-5,8-11,14-15H2,1H3
InChIKeyIGWVUTGLJVAQOA-UHFFFAOYSA-N
XLogP4.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione (CID 86573229) is 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione is CC(=O)C(C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O)C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is IGWVUTGLJVAQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-16(26)20(17-10-4-2-5-11-17)21-22(25-14-8-3-9-15-25)24(28)19-13-7-6-12-18(19)23(21)27/h6-7,12-13,17,20H,2-5,8-11,14-15H2,1H3.
What are the key properties of 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione?
2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 379.50 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-2-oxopropyl)-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 86573229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).