6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile

C22H24N4O — CID 72935804

IUPAC6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
SMILESCOc1cccc([C@H]2CN(c3cccc(C#N)n3)[C@@H]3C4CCN(CC4)[C@H]23)c1
InChIInChI=1S/C22H24N4O/c1-27-18-6-2-4-16(12-18)19-14-26(20-7-3-5-17(13-23)24-20)21-15-8-10-25(11-9-15)22(19)21/h2-7,12,15,19,21-22H,8-11,14H2,1H3/t19-,21-,22-/m1/s1
InChIKeyWEVODJFVDBTRGB-CEMLEFRQSA-N
MW360.46 g/mol
LogP3.03
Rot. Bonds3

About 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile

6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile (PubChem CID 72935804) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
PubChem CID72935804
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
SMILESCOc1cccc([C@H]2CN(c3cccc(C#N)n3)[C@@H]3C4CCN(CC4)[C@H]23)c1
InChIInChI=1S/C22H24N4O/c1-27-18-6-2-4-16(12-18)19-14-26(20-7-3-5-17(13-23)24-20)21-15-8-10-25(11-9-15)22(19)21/h2-7,12,15,19,21-22H,8-11,14H2,1H3/t19-,21-,22-/m1/s1
InChIKeyWEVODJFVDBTRGB-CEMLEFRQSA-N
XLogP3.03
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
CID 133128051
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 56887470
(2R,3R,6R)-3-(4-methoxyphenyl)-5-quinolin-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72886420
2-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide
CID 56906611
(2R,3R,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56888490
(2R,3S,6R)-5-cyclopropylsulfonyl-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56887688
4-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyrimidin-2-amine
CID 56900676
6-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N-dimethylpyrimidin-4-amine
CID 133127395
5-[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentan-1-ol
CID 56893865
(2R,3S,6R)-5-(6-methoxypyrimidin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56912596
2-[(2S,3R,6S)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid
CID 133119550
4-[(2S,3S,6S)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N,N,6-trimethylpyrimidin-2-amine
CID 133120486

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile (CID 72935804) is 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile is COc1cccc([C@H]2CN(c3cccc(C#N)n3)[C@@H]3C4CCN(CC4)[C@H]23)c1.
What is the InChIKey of 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile?
The InChIKey is WEVODJFVDBTRGB-CEMLEFRQSA-N. The full InChI is InChI=1S/C22H24N4O/c1-27-18-6-2-4-16(12-18)19-14-26(20-7-3-5-17(13-23)24-20)21-15-8-10-25(11-9-15)22(19)21/h2-7,12,15,19,21-22H,8-11,14H2,1H3/t19-,21-,22-/m1/s1.
What are the key properties of 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile?
6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 72935804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).