(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one

C33H31NO — CID 98127168

IUPAC(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESCN1[C@H](c2ccccc2)[C@H]2C(=O)[C@H]([C@H](c3ccccc3)C[C@@H]2c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C33H31NO/c1-34-31(25-18-10-4-11-19-25)29-27(23-14-6-2-7-15-23)22-28(24-16-8-3-9-17-24)30(33(29)35)32(34)26-20-12-5-13-21-26/h2-21,27-32H,22H2,1H3/t27-,28+,29+,30-,31-,32+
InChIKeyNHRAYCGTZDBKBB-JQUHQKEMSA-N
MW457.62 g/mol
LogP7.19
Rot. Bonds4

About (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one

(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 98127168) has the molecular formula C33H31NO and a molecular weight of 457.62 g/mol. Its IUPAC name is (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID98127168
Molecular FormulaC33H31NO
Molecular Weight457.62 g/mol
Exact Mass457.24
IUPAC Name(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one
SMILESCN1[C@H](c2ccccc2)[C@H]2C(=O)[C@H]([C@H](c3ccccc3)C[C@@H]2c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C33H31NO/c1-34-31(25-18-10-4-11-19-25)29-27(23-14-6-2-7-15-23)22-28(24-16-8-3-9-17-24)30(33(29)35)32(34)26-20-12-5-13-21-26/h2-21,27-32H,22H2,1H3/t27-,28+,29+,30-,31-,32+
InChIKeyNHRAYCGTZDBKBB-JQUHQKEMSA-N
XLogP7.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

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1,3-dimethyl-2,6-diphenylpiperidin-4-ol
CID 2729803
(2R,3S,4S,6S)-1,3-dimethyl-2,6-diphenylpiperidin-4-ol
CID 6541757
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one (CID 98127168) is (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one is CN1[C@H](c2ccccc2)[C@H]2C(=O)[C@H]([C@H](c3ccccc3)C[C@@H]2c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is NHRAYCGTZDBKBB-JQUHQKEMSA-N. The full InChI is InChI=1S/C33H31NO/c1-34-31(25-18-10-4-11-19-25)29-27(23-14-6-2-7-15-23)22-28(24-16-8-3-9-17-24)30(33(29)35)32(34)26-20-12-5-13-21-26/h2-21,27-32H,22H2,1H3/t27-,28+,29+,30-,31-,32+.
What are the key properties of (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one?
(1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 457.62 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,6S,8R)-3-methyl-2,4,6,8-tetraphenyl-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 98127168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).