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

C32H40N2O3 — CID 15195149

IUPAC(1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESCCCC1(C2=N[C@H](c3ccccc3)[C@H](c3ccccc3)O2)C[C@@]2(CCC)C[C@@](CCC)(C1)C(=O)NC2=O
InChIInChI=1S/C32H40N2O3/c1-4-17-30-20-31(18-5-2,28(36)34-27(30)35)22-32(21-30,19-6-3)29-33-25(23-13-9-7-10-14-23)26(37-29)24-15-11-8-12-16-24/h7-16,25-26H,4-6,17-22H2,1-3H3,(H,34,35,36)/t25-,26+,30-,31+,32?/m1/s1
InChIKeyTUJDKFUCOOQJRW-QNMQCNJJSA-N
MW500.68 g/mol
LogP7.10
Rot. Bonds9

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

(1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione (PubChem CID 15195149) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione
PubChem CID15195149
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name(1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione
SMILESCCCC1(C2=N[C@H](c3ccccc3)[C@H](c3ccccc3)O2)C[C@@]2(CCC)C[C@@](CCC)(C1)C(=O)NC2=O
InChIInChI=1S/C32H40N2O3/c1-4-17-30-20-31(18-5-2,28(36)34-27(30)35)22-32(21-30,19-6-3)29-33-25(23-13-9-7-10-14-23)26(37-29)24-15-11-8-12-16-24/h7-16,25-26H,4-6,17-22H2,1-3H3,(H,34,35,36)/t25-,26+,30-,31+,32?/m1/s1
InChIKeyTUJDKFUCOOQJRW-QNMQCNJJSA-N
XLogP7.10
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The IUPAC name of (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione (CID 15195149) is (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione.
What is the SMILES notation for (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The canonical SMILES for (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione is CCCC1(C2=N[C@H](c3ccccc3)[C@H](c3ccccc3)O2)C[C@@]2(CCC)C[C@@](CCC)(C1)C(=O)NC2=O.
What is the InChIKey of (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
The InChIKey is TUJDKFUCOOQJRW-QNMQCNJJSA-N. The full InChI is InChI=1S/C32H40N2O3/c1-4-17-30-20-31(18-5-2,28(36)34-27(30)35)22-32(21-30,19-6-3)29-33-25(23-13-9-7-10-14-23)26(37-29)24-15-11-8-12-16-24/h7-16,25-26H,4-6,17-22H2,1-3H3,(H,34,35,36)/t25-,26+,30-,31+,32?/m1/s1.
What are the key properties of (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione?
(1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione has a molecular weight of 500.68 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(4R,5S)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-2,4-dione is sourced from PubChem (CID 15195149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).