(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C21H22ClN3O — CID 133122571

IUPAC(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESO=C(c1ccc(Cl)cn1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H22ClN3O/c22-16-6-7-18(23-12-16)21(26)25-13-17(14-4-2-1-3-5-14)20-19(25)15-8-10-24(20)11-9-15/h1-7,12,15,17,19-20H,8-11,13H2/t17-,19+,20+/m1/s1
InChIKeyXWMWDXPRZRNUKD-HOJAQTOUSA-N
MW367.88 g/mol
LogP3.44
Rot. Bonds2

About (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 133122571) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID133122571
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESO=C(c1ccc(Cl)cn1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H22ClN3O/c22-16-6-7-18(23-12-16)21(26)25-13-17(14-4-2-1-3-5-14)20-19(25)15-8-10-24(20)11-9-15/h1-7,12,15,17,19-20H,8-11,13H2/t17-,19+,20+/m1/s1
InChIKeyXWMWDXPRZRNUKD-HOJAQTOUSA-N
XLogP3.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
(2-methylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133131183
(2-cyclopropylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117877
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 56871904
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 133120512
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 133113157
2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56865972
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117813
[(3S)-3-anilinopiperidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 97082738

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 133122571) is (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is O=C(c1ccc(Cl)cn1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is XWMWDXPRZRNUKD-HOJAQTOUSA-N. The full InChI is InChI=1S/C21H22ClN3O/c22-16-6-7-18(23-12-16)21(26)25-13-17(14-4-2-1-3-5-14)20-19(25)15-8-10-24(20)11-9-15/h1-7,12,15,17,19-20H,8-11,13H2/t17-,19+,20+/m1/s1.
What are the key properties of (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 367.88 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 133122571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).