7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one

C36H46N2O4 — CID 160796676

IUPAC7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one
SMILESCC12CC(C)(CC(C)(C3=N[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)C1)C(=O)NC2=O.CCCCC[C@@H]1CCCC1=O
InChIInChI=1S/C26H28N2O3.C10H18O/c1-24-14-25(2,22(30)28-21(24)29)16-26(3,15-24)23-27-19(17-10-6-4-7-11-17)20(31-23)18-12-8-5-9-13-18;1-2-3-4-6-9-7-5-8-10(9)11/h4-13,19-20H,14-16H2,1-3H3,(H,28,29,30);9H,2-8H2,1H3/t19-,20-,24?,25?,26?;9-/m01/s1
InChIKeySCNPDAHTBLOXKX-FCDCRGRKSA-N
MW570.77 g/mol
LogP7.69
Rot. Bonds7

About 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one

7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one (PubChem CID 160796676) has the molecular formula C36H46N2O4 and a molecular weight of 570.77 g/mol. Its IUPAC name is 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one.

Molecular Properties

Compound Name7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one
PubChem CID160796676
Molecular FormulaC36H46N2O4
Molecular Weight570.77 g/mol
Exact Mass570.35
IUPAC Name7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one
SMILESCC12CC(C)(CC(C)(C3=N[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)C1)C(=O)NC2=O.CCCCC[C@@H]1CCCC1=O
InChIInChI=1S/C26H28N2O3.C10H18O/c1-24-14-25(2,22(30)28-21(24)29)16-26(3,15-24)23-27-19(17-10-6-4-7-11-17)20(31-23)18-12-8-5-9-13-18;1-2-3-4-6-9-7-5-8-10(9)11/h4-13,19-20H,14-16H2,1-3H3,(H,28,29,30);9H,2-8H2,1H3/t19-,20-,24?,25?,26?;9-/m01/s1
InChIKeySCNPDAHTBLOXKX-FCDCRGRKSA-N
XLogP7.69
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one?
The IUPAC name of 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one (CID 160796676) is 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one.
What is the SMILES notation for 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one?
The canonical SMILES for 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one is CC12CC(C)(CC(C)(C3=N[C@@H](c4ccccc4)[C@H](c4ccccc4)O3)C1)C(=O)NC2=O.CCCCC[C@@H]1CCCC1=O.
What is the InChIKey of 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one?
The InChIKey is SCNPDAHTBLOXKX-FCDCRGRKSA-N. The full InChI is InChI=1S/C26H28N2O3.C10H18O/c1-24-14-25(2,22(30)28-21(24)29)16-26(3,15-24)23-27-19(17-10-6-4-7-11-17)20(31-23)18-12-8-5-9-13-18;1-2-3-4-6-9-7-5-8-10(9)11/h4-13,19-20H,14-16H2,1-3H3,(H,28,29,30);9H,2-8H2,1H3/t19-,20-,24?,25?,26?;9-/m01/s1.
What are the key properties of 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one?
7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one has a molecular weight of 570.77 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4S,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione;(2R)-2-pentylcyclopentan-1-one is sourced from PubChem (CID 160796676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).