1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one

C25H32N2O2 — CID 142260958

IUPAC1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one
SMILESCN(CCCCC(=O)c1cc2c3c(c1)CC(O)N3CCC2)CCc1ccccc1
InChIInChI=1S/C25H32N2O2/c1-26(15-12-19-8-3-2-4-9-19)13-6-5-11-23(28)21-16-20-10-7-14-27-24(29)18-22(17-21)25(20)27/h2-4,8-9,16-17,24,29H,5-7,10-15,18H2,1H3
InChIKeyPKSHAXFMXGVAAM-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.84
Rot. Bonds9

About 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one

1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one (PubChem CID 142260958) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one.

Molecular Properties

Compound Name1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one
PubChem CID142260958
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one
SMILESCN(CCCCC(=O)c1cc2c3c(c1)CC(O)N3CCC2)CCc1ccccc1
InChIInChI=1S/C25H32N2O2/c1-26(15-12-19-8-3-2-4-9-19)13-6-5-11-23(28)21-16-20-10-7-14-27-24(29)18-22(17-21)25(20)27/h2-4,8-9,16-17,24,29H,5-7,10-15,18H2,1H3
InChIKeyPKSHAXFMXGVAAM-UHFFFAOYSA-N
XLogP3.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[5-[ethyl(2-phenylethyl)amino]pentanoyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one;hydrochloride
CID 69239349
1-chloro-6-[5-[methyl(2-phenylethyl)amino]pentanoyl]-3,4-dihydroquinazolin-2-one
CID 141068942
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215
5-[5-[methyl(2-phenylethyl)amino]pentanoyl]-1,3-dihydrobenzimidazol-2-one
CID 11653229
2,3-dihydro-1H-inden-2-yl-[5-oxo-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)pentyl]carbamic acid
CID 69220489
6-[5-[2-(2-methoxyphenyl)ethyl-methylamino]pentanoyl]-3-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 10216728
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[methyl(2-pyridin-4-ylethyl)amino]propan-1-one
CID 109026189
1-(4-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-one
CID 65488620
1-[1-benzyl-8-(methylsulfanylamino)-3,4-dihydro-2H-quinolin-6-yl]pentan-1-one
CID 155692023
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
2-(2-chlorophenyl)ethyl-[5-oxo-5-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pentyl]carbamic acid
CID 69221077
5-[2-(2-chlorophenyl)ethyl-methylamino]-1-[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]pentan-1-one
CID 142261137

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one?
The IUPAC name of 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one (CID 142260958) is 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one.
What is the SMILES notation for 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one?
The canonical SMILES for 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one is CN(CCCCC(=O)c1cc2c3c(c1)CC(O)N3CCC2)CCc1ccccc1.
What is the InChIKey of 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one?
The InChIKey is PKSHAXFMXGVAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-26(15-12-19-8-3-2-4-9-19)13-6-5-11-23(28)21-16-20-10-7-14-27-24(29)18-22(17-21)25(20)27/h2-4,8-9,16-17,24,29H,5-7,10-15,18H2,1H3.
What are the key properties of 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one?
1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one has a molecular weight of 392.54 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-5-[methyl(2-phenylethyl)amino]pentan-1-one is sourced from PubChem (CID 142260958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).