cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C19H25N3O3 — CID 72871104

IUPACcyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)C2CCC2)C3)ccn1
InChIInChI=1S/C19H25N3O3/c1-25-17-9-15(7-8-20-17)19(24)22-11-13-5-6-16(22)12-21(10-13)18(23)14-3-2-4-14/h7-9,13-14,16H,2-6,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyFQGLXEQMEXIGPB-XJKSGUPXSA-N
MW343.43 g/mol
LogP1.95
Rot. Bonds3

About cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 72871104) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID72871104
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namecyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)C2CCC2)C3)ccn1
InChIInChI=1S/C19H25N3O3/c1-25-17-9-15(7-8-20-17)19(24)22-11-13-5-6-16(22)12-21(10-13)18(23)14-3-2-4-14/h7-9,13-14,16H,2-6,10-12H2,1H3/t13-,16+/m0/s1
InChIKeyFQGLXEQMEXIGPB-XJKSGUPXSA-N
XLogP1.95
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72857687
[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72921312
(1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72893887
[2-(2-hydroxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 84580383
(3-hydroxypiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200431
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 129492955
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368
[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133125485
1-(2-methoxypyridine-4-carbonyl)piperidine-4-carboxamide
CID 84580487
(4-aminopiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200428

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 72871104) is cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)C2CCC2)C3)ccn1.
What is the InChIKey of cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is FQGLXEQMEXIGPB-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-25-17-9-15(7-8-20-17)19(24)22-11-13-5-6-16(22)12-21(10-13)18(23)14-3-2-4-14/h7-9,13-14,16H,2-6,10-12H2,1H3/t13-,16+/m0/s1.
What are the key properties of cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 343.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 72871104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).