(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C17H23N5O3 — CID 133118264

IUPAC(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc(N3CCOCC3)nc1)C2
InChIInChI=1S/C17H23N5O3/c1-20-14-3-2-12(15(20)23)10-22(11-14)16(24)13-8-18-17(19-9-13)21-4-6-25-7-5-21/h8-9,12,14H,2-7,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyNRLWJVLQUXVOBD-OCCSQVGLSA-N
MW345.40 g/mol
LogP0.01
Rot. Bonds2

About (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133118264) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133118264
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc(N3CCOCC3)nc1)C2
InChIInChI=1S/C17H23N5O3/c1-20-14-3-2-12(15(20)23)10-22(11-14)16(24)13-8-18-17(19-9-13)21-4-6-25-7-5-21/h8-9,12,14H,2-7,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyNRLWJVLQUXVOBD-OCCSQVGLSA-N
XLogP0.01
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 56875888
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291
morpholin-4-yl-(2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20863908
[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 133110620
(1R,5S)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133694
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 162633173
(2-morpholin-4-ylpyrimidin-5-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 157018229
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 70750730
(1R,5S)-3-(1-tert-butylpyrrole-3-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 90651349
[4-(4-fluorophenyl)piperazin-1-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959426
(1S,5R)-6-methyl-3-(2-pyridin-4-ylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70726414
(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70712944

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133118264) is (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)c1cnc(N3CCOCC3)nc1)C2.
What is the InChIKey of (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is NRLWJVLQUXVOBD-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-20-14-3-2-12(15(20)23)10-22(11-14)16(24)13-8-18-17(19-9-13)21-4-6-25-7-5-21/h8-9,12,14H,2-7,10-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 345.40 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-methyl-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133118264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).