[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone

C22H27N5O — CID 72877934

IUPAC[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccccc1N1CCCC1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C22H27N5O/c28-21(19-6-1-2-7-20(19)25-12-3-4-13-25)27-15-17-8-9-18(27)16-26(14-17)22-23-10-5-11-24-22/h1-2,5-7,10-11,17-18H,3-4,8-9,12-16H2/t17-,18+/m0/s1
InChIKeyVOQUEFOMXMXWAX-ZWKOTPCHSA-N
MW377.49 g/mol
LogP2.82
Rot. Bonds3

About [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone

[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone (PubChem CID 72877934) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone
PubChem CID72877934
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone
SMILESO=C(c1ccccc1N1CCCC1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C22H27N5O/c28-21(19-6-1-2-7-20(19)25-12-3-4-13-25)27-15-17-8-9-18(27)16-26(14-17)22-23-10-5-11-24-22/h1-2,5-7,10-11,17-18H,3-4,8-9,12-16H2/t17-,18+/m0/s1
InChIKeyVOQUEFOMXMXWAX-ZWKOTPCHSA-N
XLogP2.82
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1H-inden-5-yl-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)methanone
CID 156605785
4-phenyl-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
CID 72893271
(3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-(2-pyrazol-1-ylphenyl)methanone
CID 156603701
2-(3-chlorophenoxy)-1-(3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl)ethanone
CID 156604902
[2-(1H-imidazol-2-yl)phenyl]-[(1S,5R)-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70749127
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 98175322
4-azatricyclo[4.3.1.13,8]undecan-4-yl-(2-morpholin-4-ylphenyl)methanone
CID 51100287
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72877031
(2-amino-3-pyridinyl)-(2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 62159557
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72860805
6-methyl-5-[2-oxo-2-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl]-1H-pyrimidine-2,4-dione
CID 72878538
1-morpholin-4-yl-2-[(1R,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 72908755

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone?
The IUPAC name of [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone (CID 72877934) is [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone.
What is the SMILES notation for [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone?
The canonical SMILES for [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone is O=C(c1ccccc1N1CCCC1)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone?
The InChIKey is VOQUEFOMXMXWAX-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H27N5O/c28-21(19-6-1-2-7-20(19)25-12-3-4-13-25)27-15-17-8-9-18(27)16-26(14-17)22-23-10-5-11-24-22/h1-2,5-7,10-11,17-18H,3-4,8-9,12-16H2/t17-,18+/m0/s1.
What are the key properties of [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone?
[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone has a molecular weight of 377.49 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-pyrrolidin-1-ylphenyl)methanone is sourced from PubChem (CID 72877934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).