cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C25H28N2O2 — CID 72859947

IUPACcyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cccc(-c3ccccc3)c1)C2
InChIInChI=1S/C25H28N2O2/c28-24(20-8-4-9-20)26-15-18-12-13-23(17-26)27(16-18)25(29)22-11-5-10-21(14-22)19-6-2-1-3-7-19/h1-3,5-7,10-11,14,18,20,23H,4,8-9,12-13,15-17H2/t18-,23+/m0/s1
InChIKeyADNKFEAKSSKXHS-FDDCHVKYSA-N
MW388.51 g/mol
LogP4.22
Rot. Bonds3

About cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 72859947) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID72859947
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Namecyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cccc(-c3ccccc3)c1)C2
InChIInChI=1S/C25H28N2O2/c28-24(20-8-4-9-20)26-15-18-12-13-23(17-26)27(16-18)25(29)22-11-5-10-21(14-22)19-6-2-1-3-7-19/h1-3,5-7,10-11,14,18,20,23H,4,8-9,12-13,15-17H2/t18-,23+/m0/s1
InChIKeyADNKFEAKSSKXHS-FDDCHVKYSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone with MolForge

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Related Compounds

cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72857687
cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
cyclobutyl-[4-(3-phenylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110798986
[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72921312
cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72871104
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
CID 91940475
[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133125485
[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 156603157
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone
CID 133127974
[4-[3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]phenoxy]piperidin-1-yl]-cyclopropylmethanone
CID 45172491
[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72903785
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 133114974

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 72859947) is cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cccc(-c3ccccc3)c1)C2.
What is the InChIKey of cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is ADNKFEAKSSKXHS-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H28N2O2/c28-24(20-8-4-9-20)26-15-18-12-13-23(17-26)27(16-18)25(29)22-11-5-10-21(14-22)19-6-2-1-3-7-19/h1-3,5-7,10-11,14,18,20,23H,4,8-9,12-13,15-17H2/t18-,23+/m0/s1.
What are the key properties of cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 388.51 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 72859947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).