(3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one

C22H30N2O3 — CID 171688913

IUPAC(3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)N1C[C@H]2CC[C@@H]1CN2C(=O)C1CCOCC1)c1ccccc1
InChIInChI=1S/C22H30N2O3/c1-16(17-5-3-2-4-6-17)13-21(25)23-14-20-8-7-19(23)15-24(20)22(26)18-9-11-27-12-10-18/h2-6,16,18-20H,7-15H2,1H3/t16-,19+,20+/m0/s1
InChIKeyIZJQWCGSEKCLNV-PWIZWCRZSA-N
MW370.49 g/mol
LogP2.81
Rot. Bonds4

About (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one

(3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one (PubChem CID 171688913) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one
PubChem CID171688913
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)N1C[C@H]2CC[C@@H]1CN2C(=O)C1CCOCC1)c1ccccc1
InChIInChI=1S/C22H30N2O3/c1-16(17-5-3-2-4-6-17)13-21(25)23-14-20-8-7-19(23)15-24(20)22(26)18-9-11-27-12-10-18/h2-6,16,18-20H,7-15H2,1H3/t16-,19+,20+/m0/s1
InChIKeyIZJQWCGSEKCLNV-PWIZWCRZSA-N
XLogP2.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one with MolForge

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Related Compounds

(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132329
4-methyl-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-3-phenylpentan-1-one
CID 110620002
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
(4-methyl-2-phenylpiperazin-1-yl)-(oxan-4-yl)methanone
CID 51251992
3-methyl-1-(oxolan-3-yl)-2-phenylpentan-1-one
CID 114972015
N-phenyl-1-(3-phenylbutanoyl)piperidine-4-carboxamide
CID 17409720
(3R)-3-phenyl-1-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 95770134
N-[[1-(3-phenylbutanoyl)piperidin-2-yl]methyl]methanesulfonamide
CID 43073250
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one (CID 171688913) is (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one is C[C@@H](CC(=O)N1C[C@H]2CC[C@@H]1CN2C(=O)C1CCOCC1)c1ccccc1.
What is the InChIKey of (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one?
The InChIKey is IZJQWCGSEKCLNV-PWIZWCRZSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-16(17-5-3-2-4-6-17)13-21(25)23-14-20-8-7-19(23)15-24(20)22(26)18-9-11-27-12-10-18/h2-6,16,18-20H,7-15H2,1H3/t16-,19+,20+/m0/s1.
What are the key properties of (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one?
(3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one has a molecular weight of 370.49 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R,4R)-5-(oxane-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 171688913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).