2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile

C24H27N3O — CID 56887470

IUPAC2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3C#N)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C24H27N3O/c1-28-21-8-4-7-18(13-21)22-16-27(15-20-6-3-2-5-19(20)14-25)23-17-9-11-26(12-10-17)24(22)23/h2-8,13,17,22-24H,9-12,15-16H2,1H3/t22-,23+,24+/m0/s1
InChIKeyWSWGEUBYCNJCQH-RBZQAINGSA-N
MW373.50 g/mol
LogP3.63
Rot. Bonds4

About 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile

2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile (PubChem CID 56887470) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
PubChem CID56887470
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3C#N)[C@@H]3C4CCN(CC4)[C@@H]32)c1
InChIInChI=1S/C24H27N3O/c1-28-21-8-4-7-18(13-21)22-16-27(15-20-6-3-2-5-19(20)14-25)23-17-9-11-26(12-10-17)24(22)23/h2-8,13,17,22-24H,9-12,15-16H2,1H3/t22-,23+,24+/m0/s1
InChIKeyWSWGEUBYCNJCQH-RBZQAINGSA-N
XLogP3.63
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S,3S,6S)-5-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133118658
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
CID 56893865
6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
CID 72935804
(2R,3R,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56895087
(2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-pyrazol-1-ylpropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887413
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
1-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylsulfanylethanone
CID 56885133
(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane
CID 10343107
3-[(2R,3R,6R)-5-[(2-methoxypyrimidin-5-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 56893654

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile?
The IUPAC name of 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile (CID 56887470) is 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile is COc1cccc([C@@H]2CN(Cc3ccccc3C#N)[C@@H]3C4CCN(CC4)[C@@H]32)c1.
What is the InChIKey of 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile?
The InChIKey is WSWGEUBYCNJCQH-RBZQAINGSA-N. The full InChI is InChI=1S/C24H27N3O/c1-28-21-8-4-7-18(13-21)22-16-27(15-20-6-3-2-5-19(20)14-25)23-17-9-11-26(12-10-17)24(22)23/h2-8,13,17,22-24H,9-12,15-16H2,1H3/t22-,23+,24+/m0/s1.
What are the key properties of 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile?
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile has a molecular weight of 373.50 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile is sourced from PubChem (CID 56887470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).