[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone

C21H23N3O — CID 133122918

IUPAC[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H23N3O/c25-21(17-6-10-22-11-7-17)24-14-18(15-4-2-1-3-5-15)20-19(24)16-8-12-23(20)13-9-16/h1-7,10-11,16,18-20H,8-9,12-14H2/t18-,19+,20+/m1/s1
InChIKeyRYXXPKYJIVPZKK-AABGKKOBSA-N
MW333.43 g/mol
LogP2.78
Rot. Bonds2

About [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone

[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone (PubChem CID 133122918) has the molecular formula C21H23N3O and a molecular weight of 333.43 g/mol. Its IUPAC name is [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
PubChem CID133122918
Molecular FormulaC21H23N3O
Molecular Weight333.43 g/mol
Exact Mass333.18
IUPAC Name[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H23N3O/c25-21(17-6-10-22-11-7-17)24-14-18(15-4-2-1-3-5-15)20-19(24)16-8-12-23(20)13-9-16/h1-7,10-11,16,18-20H,8-9,12-14H2/t18-,19+,20+/m1/s1
InChIKeyRYXXPKYJIVPZKK-AABGKKOBSA-N
XLogP2.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
(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
2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56865972
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56889125
(5-chloro-2-pyridinyl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133122571
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 133113157
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
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
[(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
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56911646

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone (CID 133122918) is [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone?
The InChIKey is RYXXPKYJIVPZKK-AABGKKOBSA-N. The full InChI is InChI=1S/C21H23N3O/c25-21(17-6-10-22-11-7-17)24-14-18(15-4-2-1-3-5-15)20-19(24)16-8-12-23(20)13-9-16/h1-7,10-11,16,18-20H,8-9,12-14H2/t18-,19+,20+/m1/s1.
What are the key properties of [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone?
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone has a molecular weight of 333.43 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 133122918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).