[(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone

C29H27NO2 — CID 23622450

IUPAC[(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone
SMILESC#CC1(O)[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C29H27NO2/c1-2-29(32)24-19-12-20-25(29)27(22-15-8-4-9-16-22)30(26(24)21-13-6-3-7-14-21)28(31)23-17-10-5-11-18-23/h1,3-11,13-18,24-27,32H,12,19-20H2/t24-,25+,26+,27-,29?
InChIKeySBDCSSFKGJMKST-IJVNMGGGSA-N
MW421.54 g/mol
LogP5.41
Rot. Bonds3

About [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone

[(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone (PubChem CID 23622450) has the molecular formula C29H27NO2 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone
PubChem CID23622450
Molecular FormulaC29H27NO2
Molecular Weight421.54 g/mol
Exact Mass421.20
IUPAC Name[(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone
SMILESC#CC1(O)[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@H]2c1ccccc1
InChIInChI=1S/C29H27NO2/c1-2-29(32)24-19-12-20-25(29)27(22-15-8-4-9-16-22)30(26(24)21-13-6-3-7-14-21)28(31)23-17-10-5-11-18-23/h1,3-11,13-18,24-27,32H,12,19-20H2/t24-,25+,26+,27-,29?
InChIKeySBDCSSFKGJMKST-IJVNMGGGSA-N
XLogP5.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-ethynyl-4-hydroxy-2,6-diphenyl-3-propylpiperidin-1-yl)-phenylmethanone
CID 42649077
[(2S,3R)-2-methyl-3-phenylaziridin-1-yl]-phenylmethanone
CID 12739484
(3-methyl-2,6-diphenylpiperidin-1-yl)-phenylmethanone
CID 133083666
[(1S,4aR,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504602
[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 98309746
[(1S,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504601
[(1S,5R)-7-benzoyl-6,7-diazabicyclo[3.2.2]non-8-en-6-yl]-phenylmethanone
CID 10314708
(6,9-dibenzoyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonan-3-yl)-phenylmethanone
CID 12599630
[(3aS,7aS)-3-benzoyl-2-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]-phenylmethanone
CID 102506692
[(1R,4S)-6-hydroxy-5-azabicyclo[2.1.1]hexan-5-yl]-phenylmethanone
CID 15379256
(2R,3S,5S,6S,8R,10S)-4-ethynyl-2,6,8,10-tetraphenyl-1,7-diazatetracyclo[5.3.1.03,9.05,9]undecan-4-ol
CID 124717984
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone?
The IUPAC name of [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone (CID 23622450) is [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone?
The canonical SMILES for [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone is C#CC1(O)[C@@H]2CCC[C@H]1[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@H]2c1ccccc1.
What is the InChIKey of [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone?
The InChIKey is SBDCSSFKGJMKST-IJVNMGGGSA-N. The full InChI is InChI=1S/C29H27NO2/c1-2-29(32)24-19-12-20-25(29)27(22-15-8-4-9-16-22)30(26(24)21-13-6-3-7-14-21)28(31)23-17-10-5-11-18-23/h1,3-11,13-18,24-27,32H,12,19-20H2/t24-,25+,26+,27-,29?.
What are the key properties of [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone?
[(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone has a molecular weight of 421.54 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S)-9-ethynyl-9-hydroxy-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-3-yl]-phenylmethanone is sourced from PubChem (CID 23622450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).