1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one

C23H27N3O2 — CID 56893958

IUPAC1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one
SMILESCc1ccc([C@H]2CN(C(=O)c3cccn(C)c3=O)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)19-14-26(20-17-9-12-25(13-10-17)21(19)20)23(28)18-4-3-11-24(2)22(18)27/h3-8,11,17,19-21H,9-10,12-14H2,1-2H3/t19-,20-,21-/m1/s1
InChIKeyOSCVKIKJRRWVCV-NJDAHSKKSA-N
MW377.49 g/mol
LogP2.40
Rot. Bonds2

About 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one

1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one (PubChem CID 56893958) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one
PubChem CID56893958
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one
SMILESCc1ccc([C@H]2CN(C(=O)c3cccn(C)c3=O)[C@@H]3C4CCN(CC4)[C@H]23)cc1
InChIInChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)19-14-26(20-17-9-12-25(13-10-17)21(19)20)23(28)18-4-3-11-24(2)22(18)27/h3-8,11,17,19-21H,9-10,12-14H2,1-2H3/t19-,20-,21-/m1/s1
InChIKeyOSCVKIKJRRWVCV-NJDAHSKKSA-N
XLogP2.40
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one
CID 72914177
1-[(2S,3S,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 133122495
(2,5-dimethylpyrazol-3-yl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56888688
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56893424
furan-3-yl-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72878740
[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 133123287
[4-(hydroxymethyl)phenyl]-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72936779
(1-ethylpyrazol-3-yl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72847447
(3-hydroxy-2-methylphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56862483
3-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methylpyridin-2-one
CID 131688491
(2-amino-4-pyridinyl)-[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133123055
(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56915781

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one?
The IUPAC name of 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one (CID 56893958) is 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one?
The canonical SMILES for 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one is Cc1ccc([C@H]2CN(C(=O)c3cccn(C)c3=O)[C@@H]3C4CCN(CC4)[C@H]23)cc1.
What is the InChIKey of 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one?
The InChIKey is OSCVKIKJRRWVCV-NJDAHSKKSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)19-14-26(20-17-9-12-25(13-10-17)21(19)20)23(28)18-4-3-11-24(2)22(18)27/h3-8,11,17,19-21H,9-10,12-14H2,1-2H3/t19-,20-,21-/m1/s1.
What are the key properties of 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one?
1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one has a molecular weight of 377.49 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyridin-2-one is sourced from PubChem (CID 56893958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).