3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile

C22H24N4O2 — CID 155901041

IUPAC3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile
SMILESCC1[C@@H]2[C@@H](COc3cccnc3)C[C@H](CN1C(=O)c1cccc(C#N)c1)N2C
InChIInChI=1S/C22H24N4O2/c1-15-21-18(14-28-20-7-4-8-24-12-20)10-19(25(21)2)13-26(15)22(27)17-6-3-5-16(9-17)11-23/h3-9,12,15,18-19,21H,10,13-14H2,1-2H3/t15?,18-,19-,21-/m1/s1
InChIKeySBPKJTHUIOATQV-FHZWKZPASA-N
MW376.46 g/mol
LogP2.57
Rot. Bonds4

About 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile

3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile (PubChem CID 155901041) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile
PubChem CID155901041
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile
SMILESCC1[C@@H]2[C@@H](COc3cccnc3)C[C@H](CN1C(=O)c1cccc(C#N)c1)N2C
InChIInChI=1S/C22H24N4O2/c1-15-21-18(14-28-20-7-4-8-24-12-20)10-19(25(21)2)13-26(15)22(27)17-6-3-5-16(9-17)11-23/h3-9,12,15,18-19,21H,10,13-14H2,1-2H3/t15?,18-,19-,21-/m1/s1
InChIKeySBPKJTHUIOATQV-FHZWKZPASA-N
XLogP2.57
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile?
The IUPAC name of 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile (CID 155901041) is 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile.
What is the SMILES notation for 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile?
The canonical SMILES for 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile is CC1[C@@H]2[C@@H](COc3cccnc3)C[C@H](CN1C(=O)c1cccc(C#N)c1)N2C.
What is the InChIKey of 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile?
The InChIKey is SBPKJTHUIOATQV-FHZWKZPASA-N. The full InChI is InChI=1S/C22H24N4O2/c1-15-21-18(14-28-20-7-4-8-24-12-20)10-19(25(21)2)13-26(15)22(27)17-6-3-5-16(9-17)11-23/h3-9,12,15,18-19,21H,10,13-14H2,1-2H3/t15?,18-,19-,21-/m1/s1.
What are the key properties of 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile?
3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R,7S)-2,8-dimethyl-7-(pyridin-3-yloxymethyl)-3,8-diazabicyclo[3.2.1]octane-3-carbonyl]benzonitrile is sourced from PubChem (CID 155901041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).