3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C21H30N2O — CID 155922383

IUPAC3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESCC1C(=O)C2CCCCC2NC1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O/c1-15-20(22-19-8-4-3-7-18(19)21(15)24)16-9-11-17(12-10-16)23-13-5-2-6-14-23/h9-12,15,18-20,22H,2-8,13-14H2,1H3
InChIKeyGLHCCAVFHIUWKE-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.09
Rot. Bonds2

About 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 155922383) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID155922383
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESCC1C(=O)C2CCCCC2NC1c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O/c1-15-20(22-19-8-4-3-7-18(19)21(15)24)16-9-11-17(12-10-16)23-13-5-2-6-14-23/h9-12,15,18-20,22H,2-8,13-14H2,1H3
InChIKeyGLHCCAVFHIUWKE-UHFFFAOYSA-N
XLogP4.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 155922383) is 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is CC1C(=O)C2CCCCC2NC1c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is GLHCCAVFHIUWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-15-20(22-19-8-4-3-7-18(19)21(15)24)16-9-11-17(12-10-16)23-13-5-2-6-14-23/h9-12,15,18-20,22H,2-8,13-14H2,1H3.
What are the key properties of 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 326.48 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-piperidin-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 155922383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).