4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one

C25H32N4O3 — CID 171156410

IUPAC4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCC[C@H]1NCC2CC1CN(C(=O)c1ncoc1-c1ccccc1)C2)N1CCCC1
InChIInChI=1S/C25H32N4O3/c30-22(28-11-4-5-12-28)10-6-9-21-20-13-18(14-26-21)15-29(16-20)25(31)23-24(32-17-27-23)19-7-2-1-3-8-19/h1-3,7-8,17-18,20-21,26H,4-6,9-16H2/t18?,20?,21-/m1/s1
InChIKeyIFFBWONQSANXIK-DQVLVPHSSA-N
MW436.56 g/mol
LogP3.18
Rot. Bonds6

About 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one

4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 171156410) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID171156410
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESO=C(CCC[C@H]1NCC2CC1CN(C(=O)c1ncoc1-c1ccccc1)C2)N1CCCC1
InChIInChI=1S/C25H32N4O3/c30-22(28-11-4-5-12-28)10-6-9-21-20-13-18(14-26-21)15-29(16-20)25(31)23-24(32-17-27-23)19-7-2-1-3-8-19/h1-3,7-8,17-18,20-21,26H,4-6,9-16H2/t18?,20?,21-/m1/s1
InChIKeyIFFBWONQSANXIK-DQVLVPHSSA-N
XLogP3.18
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 171156410) is 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is O=C(CCC[C@H]1NCC2CC1CN(C(=O)c1ncoc1-c1ccccc1)C2)N1CCCC1.
What is the InChIKey of 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is IFFBWONQSANXIK-DQVLVPHSSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-22(28-11-4-5-12-28)10-6-9-21-20-13-18(14-26-21)15-29(16-20)25(31)23-24(32-17-27-23)19-7-2-1-3-8-19/h1-3,7-8,17-18,20-21,26H,4-6,9-16H2/t18?,20?,21-/m1/s1.
What are the key properties of 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 436.56 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-7-(5-phenyl-1,3-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 171156410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).