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

C22H28N4O2 — CID 133126077

IUPAC[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cnc(-c3ccccc3)nc1C)C2
InChIInChI=1S/C22H28N4O2/c1-16-20(12-23-21(24-16)18-6-4-3-5-7-18)22(27)26-14-17-8-9-19(15-26)25(13-17)10-11-28-2/h3-7,12,17,19H,8-11,13-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyGYRVEWXXZQVGKC-HKUYNNGSSA-N
MW380.49 g/mol
LogP2.63
Rot. Bonds5

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

[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone (PubChem CID 133126077) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
PubChem CID133126077
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cnc(-c3ccccc3)nc1C)C2
InChIInChI=1S/C22H28N4O2/c1-16-20(12-23-21(24-16)18-6-4-3-5-7-18)22(27)26-14-17-8-9-19(15-26)25(13-17)10-11-28-2/h3-7,12,17,19H,8-11,13-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyGYRVEWXXZQVGKC-HKUYNNGSSA-N
XLogP2.63
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 133122822
(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70746241
(4-methyl-2-phenylpyrimidin-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856145
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133110292
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone
CID 133121946
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412
[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155551061
(3S,4S)-4-methyl-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)pyrrolidine-3-carboxamide
CID 128984238
1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
CID 70704394
(4-benzhydrylpiperazin-1-yl)-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 100753052

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone (CID 133126077) is [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone is COCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cnc(-c3ccccc3)nc1C)C2.
What is the InChIKey of [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone?
The InChIKey is GYRVEWXXZQVGKC-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-20(12-23-21(24-16)18-6-4-3-5-7-18)22(27)26-14-17-8-9-19(15-26)25(13-17)10-11-28-2/h3-7,12,17,19H,8-11,13-15H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of [(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone?
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone has a molecular weight of 380.49 g/mol, XLogP of 2.63, 5 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]-(4-methyl-2-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 133126077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).