(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C23H26N2O2 — CID 56893424

IUPAC(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCc1ccc([C@@H]2CN(C(=O)c3cccc(O)c3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C23H26N2O2/c1-15-5-7-16(8-6-15)20-14-25(23(27)18-3-2-4-19(26)13-18)21-17-9-11-24(12-10-17)22(20)21/h2-8,13,17,20-22,26H,9-12,14H2,1H3/t20-,21+,22+/m0/s1
InChIKeyDKIABYIQDBXROB-BHDDXSALSA-N
MW362.47 g/mol
LogP3.40
Rot. Bonds2

About (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 56893424) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID56893424
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCc1ccc([C@@H]2CN(C(=O)c3cccc(O)c3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C23H26N2O2/c1-15-5-7-16(8-6-15)20-14-25(23(27)18-3-2-4-19(26)13-18)21-17-9-11-24(12-10-17)22(20)21/h2-8,13,17,20-22,26H,9-12,14H2,1H3/t20-,21+,22+/m0/s1
InChIKeyDKIABYIQDBXROB-BHDDXSALSA-N
XLogP3.40
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

furan-3-yl-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72878740
(2-amino-4-pyridinyl)-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56915781
(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,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56883230
[4-(hydroxymethyl)phenyl]-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72936779
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-methoxy-3-methylphenyl)methanone
CID 72839059
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 72843876
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
(3-fluorophenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72909186
(3-fluoro-4-methoxyphenyl)-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72858563
[(2S,3S,6S)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 133115018
(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

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 56893424) is (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is Cc1ccc([C@@H]2CN(C(=O)c3cccc(O)c3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is DKIABYIQDBXROB-BHDDXSALSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-15-5-7-16(8-6-15)20-14-25(23(27)18-3-2-4-19(26)13-18)21-17-9-11-24(12-10-17)22(20)21/h2-8,13,17,20-22,26H,9-12,14H2,1H3/t20-,21+,22+/m0/s1.
What are the key properties of (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 362.47 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 56893424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).