1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one

C25H31NO — CID 67020357

IUPAC1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)CN2Cc1ccccc1
InChIInChI=1S/C25H31NO/c1-3-24(27)25-22(21-12-9-18(2)10-13-21)15-20-11-14-23(25)26(17-20)16-19-7-5-4-6-8-19/h4-10,12-13,20,22-23,25H,3,11,14-17H2,1-2H3/t20?,22-,23?,25+/m1/s1
InChIKeyFUAHYULAMGSQPX-ZTKRIWFQSA-N
MW361.53 g/mol
LogP5.36
Rot. Bonds5

About 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one

1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one (PubChem CID 67020357) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
PubChem CID67020357
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)CN2Cc1ccccc1
InChIInChI=1S/C25H31NO/c1-3-24(27)25-22(21-12-9-18(2)10-13-21)15-20-11-14-23(25)26(17-20)16-19-7-5-4-6-8-19/h4-10,12-13,20,22-23,25H,3,11,14-17H2,1-2H3/t20?,22-,23?,25+/m1/s1
InChIKeyFUAHYULAMGSQPX-ZTKRIWFQSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one with MolForge

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Related Compounds

1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 24895816
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10404601
1-[3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 67020293
6-benzyl-6-azabicyclo[3.2.1]octan-4-ol
CID 57485770
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
(1R,4R,7R)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 98071497
(1R,4S)-2-benzyl-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 56972812
2-[(1S,4R,6R)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-yl]isoindole-1,3-dione
CID 58078531
(1R,4S,6S)-2-benzyl-2-azabicyclo[2.2.1]heptan-6-ol
CID 15669538
ethyl (3S,4aR,8aR)-1-benzyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-3-carboxylate
CID 42624702
1-[(1R,2S,3S,5S)-8-methyl-3-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10424842

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The IUPAC name of 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one (CID 67020357) is 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one is CCC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)CN2Cc1ccccc1.
What is the InChIKey of 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The InChIKey is FUAHYULAMGSQPX-ZTKRIWFQSA-N. The full InChI is InChI=1S/C25H31NO/c1-3-24(27)25-22(21-12-9-18(2)10-13-21)15-20-11-14-23(25)26(17-20)16-19-7-5-4-6-8-19/h4-10,12-13,20,22-23,25H,3,11,14-17H2,1-2H3/t20?,22-,23?,25+/m1/s1.
What are the key properties of 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one has a molecular weight of 361.53 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one is sourced from PubChem (CID 67020357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).