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

C23H27N3O2 — CID 133122495

IUPAC1-[(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
SMILESCc1ccc([C@H]2CN(C(=O)C(=O)c3cccn3C)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)18-14-26(20-17-9-12-25(13-10-17)21(18)20)23(28)22(27)19-4-3-11-24(19)2/h3-8,11,17-18,20-21H,9-10,12-14H2,1-2H3/t18-,20+,21+/m1/s1
InChIKeyFQHZJPHLLHTBRM-GIVPXCGWSA-N
MW377.49 g/mol
LogP2.61
Rot. Bonds3

About 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

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 (PubChem CID 133122495) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID133122495
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[(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
SMILESCc1ccc([C@H]2CN(C(=O)C(=O)c3cccn3C)[C@H]3C4CCN(CC4)[C@@H]23)cc1
InChIInChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)18-14-26(20-17-9-12-25(13-10-17)21(18)20)23(28)22(27)19-4-3-11-24(19)2/h3-8,11,17-18,20-21H,9-10,12-14H2,1-2H3/t18-,20+,21+/m1/s1
InChIKeyFQHZJPHLLHTBRM-GIVPXCGWSA-N
XLogP2.61
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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
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
(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
[4-(hydroxymethyl)phenyl]-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72936779
(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
2-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56894191
[(2S,3R,6S)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-2-pyridinyl)methanone
CID 133123287
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrrol-2-yl)methanone
CID 56898075
3-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56899340
(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-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 72860914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@H]2CN(C(=O)C(=O)c3cccn3C)[C@H]3C4CCN(CC4)[C@@H]23)cc1.
What is the InChIKey of 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?
The InChIKey is FQHZJPHLLHTBRM-GIVPXCGWSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-15-5-7-16(8-6-15)18-14-26(20-17-9-12-25(13-10-17)21(18)20)23(28)22(27)19-4-3-11-24(19)2/h3-8,11,17-18,20-21H,9-10,12-14H2,1-2H3/t18-,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 377.49 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133122495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).