[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone

C18H30N4O2 — CID 133122822

IUPAC[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)c(C)n1
InChIInChI=1S/C18H30N4O2/c1-4-7-22-13-17(14(2)19-22)18(23)21-11-15-5-6-16(12-21)20(10-15)8-9-24-3/h13,15-16H,4-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyNLGQDGZYFHNMOI-HOTGVXAUSA-N
MW334.46 g/mol
LogP1.78
Rot. Bonds6

About [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone

[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone (PubChem CID 133122822) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
PubChem CID133122822
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)c(C)n1
InChIInChI=1S/C18H30N4O2/c1-4-7-22-13-17(14(2)19-22)18(23)21-11-15-5-6-16(12-21)20(10-15)8-9-24-3/h13,15-16H,4-12H2,1-3H3/t15-,16-/m0/s1
InChIKeyNLGQDGZYFHNMOI-HOTGVXAUSA-N
XLogP1.78
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133110292
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 133126077
[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155551061
[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
(3-chloro-2-methylphenyl)-[(1S,5S)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133124675
(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70746241
1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 72879463
(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72932163
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412
(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044186
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
CID 72847364

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone (CID 133122822) is [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone is CCCn1cc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)c(C)n1.
What is the InChIKey of [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is NLGQDGZYFHNMOI-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-4-7-22-13-17(14(2)19-22)18(23)21-11-15-5-6-16(12-21)20(10-15)8-9-24-3/h13,15-16H,4-12H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone?
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 334.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 133122822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).