4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

C24H25N3O2 — CID 72898685

IUPAC4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccc(C#N)cc3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C24H25N3O2/c1-29-20-8-6-17(7-9-20)21-15-27(22-18-10-12-26(13-11-18)23(21)22)24(28)19-4-2-16(14-25)3-5-19/h2-9,18,21-23H,10-13,15H2,1H3/t21-,22+,23+/m0/s1
InChIKeyCIYWZNZLDZZILI-YTFSRNRJSA-N
MW387.48 g/mol
LogP3.27
Rot. Bonds3

About 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile (PubChem CID 72898685) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile
PubChem CID72898685
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile
SMILESCOc1ccc([C@@H]2CN(C(=O)c3ccc(C#N)cc3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1
InChIInChI=1S/C24H25N3O2/c1-29-20-8-6-17(7-9-20)21-15-27(22-18-10-12-26(13-11-18)23(21)22)24(28)19-4-2-16(14-25)3-5-19/h2-9,18,21-23H,10-13,15H2,1H3/t21-,22+,23+/m0/s1
InChIKeyCIYWZNZLDZZILI-YTFSRNRJSA-N
XLogP3.27
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-hydroxyphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72918490
(3-fluorophenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72909186
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 133122632
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
(2S,3S,6S)-3-(4-methoxyphenyl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133135267
[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 133138598
(2,5-dimethylfuran-3-yl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72859171
(3-hydroxy-2-methylphenyl)-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56862483
1-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-one
CID 133115228
2-(dimethylamino)-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72891450
1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-methylsulfanylpropan-1-one
CID 72908358
N-[2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]acetamide
CID 56871983

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile?
The IUPAC name of 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile (CID 72898685) is 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile?
The canonical SMILES for 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile is COc1ccc([C@@H]2CN(C(=O)c3ccc(C#N)cc3)[C@@H]3C4CCN(CC4)[C@@H]32)cc1.
What is the InChIKey of 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile?
The InChIKey is CIYWZNZLDZZILI-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-29-20-8-6-17(7-9-20)21-15-27(22-18-10-12-26(13-11-18)23(21)22)24(28)19-4-2-16(14-25)3-5-19/h2-9,18,21-23H,10-13,15H2,1H3/t21-,22+,23+/m0/s1.
What are the key properties of 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile?
4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile has a molecular weight of 387.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile is sourced from PubChem (CID 72898685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).