3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one

C27H30N2O — CID 11675678

IUPAC3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESNc1cccc(-c2ccc3cc(CC4CCN(C5CCCCC5)C4=O)ccc3c2)c1
InChIInChI=1S/C27H30N2O/c28-25-6-4-5-20(18-25)23-12-11-21-15-19(9-10-22(21)17-23)16-24-13-14-29(27(24)30)26-7-2-1-3-8-26/h4-6,9-12,15,17-18,24,26H,1-3,7-8,13-14,16,28H2
InChIKeyIMGZIRONPWXZMX-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.81
Rot. Bonds4

About 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one

3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 11675678) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one
PubChem CID11675678
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESNc1cccc(-c2ccc3cc(CC4CCN(C5CCCCC5)C4=O)ccc3c2)c1
InChIInChI=1S/C27H30N2O/c28-25-6-4-5-20(18-25)23-12-11-21-15-19(9-10-22(21)17-23)16-24-13-14-29(27(24)30)26-7-2-1-3-8-26/h4-6,9-12,15,17-18,24,26H,1-3,7-8,13-14,16,28H2
InChIKeyIMGZIRONPWXZMX-UHFFFAOYSA-N
XLogP5.81
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one (CID 11675678) is 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one is Nc1cccc(-c2ccc3cc(CC4CCN(C5CCCCC5)C4=O)ccc3c2)c1.
What is the InChIKey of 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is IMGZIRONPWXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c28-25-6-4-5-20(18-25)23-12-11-21-15-19(9-10-22(21)17-23)16-24-13-14-29(27(24)30)26-7-2-1-3-8-26/h4-6,9-12,15,17-18,24,26H,1-3,7-8,13-14,16,28H2.
What are the key properties of 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one?
3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 398.55 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-aminophenyl)naphthalen-2-yl]methyl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 11675678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).