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

C21H32N4O3 — CID 171156500

IUPAC4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1noc(C)c1C(=O)N1CC2CN[C@H](CCCC(=O)N3CCCC3)C(C2)C1
InChIInChI=1S/C21H32N4O3/c1-14-20(15(2)28-23-14)21(27)25-12-16-10-17(13-25)18(22-11-16)6-5-7-19(26)24-8-3-4-9-24/h16-18,22H,3-13H2,1-2H3/t16?,17?,18-/m1/s1
InChIKeyFVNTUQKMFUTYJA-DAWZGUTISA-N
MW388.51 g/mol
LogP2.13
Rot. Bonds5

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

4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 171156500) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
PubChem CID171156500
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one
SMILESCc1noc(C)c1C(=O)N1CC2CN[C@H](CCCC(=O)N3CCCC3)C(C2)C1
InChIInChI=1S/C21H32N4O3/c1-14-20(15(2)28-23-14)21(27)25-12-16-10-17(13-25)18(22-11-16)6-5-7-19(26)24-8-3-4-9-24/h16-18,22H,3-13H2,1-2H3/t16?,17?,18-/m1/s1
InChIKeyFVNTUQKMFUTYJA-DAWZGUTISA-N
XLogP2.13
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2R)-7-(3,5-dimethyl-1,2-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-(3,5-dimethyl-1,2-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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one (CID 171156500) is 4-[(2R)-7-(3,5-dimethyl-1,2-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-(3,5-dimethyl-1,2-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-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is Cc1noc(C)c1C(=O)N1CC2CN[C@H](CCCC(=O)N3CCCC3)C(C2)C1.
What is the InChIKey of 4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is FVNTUQKMFUTYJA-DAWZGUTISA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14-20(15(2)28-23-14)21(27)25-12-16-10-17(13-25)18(22-11-16)6-5-7-19(26)24-8-3-4-9-24/h16-18,22H,3-13H2,1-2H3/t16?,17?,18-/m1/s1.
What are the key properties of 4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one?
4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 388.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-7-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 171156500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).