3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide

C27H31N3O2 — CID 91192451

IUPAC3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(CNC(=O)c3cccc(CC#N)c3)cc2)C1
InChIInChI=1S/C27H31N3O2/c1-26(2)14-23-15-27(3,17-26)18-30(23)25(32)21-9-7-20(8-10-21)16-29-24(31)22-6-4-5-19(13-22)11-12-28/h4-10,13,23H,11,14-18H2,1-3H3,(H,29,31)
InChIKeyASKBAVRNCVRBKU-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.72
Rot. Bonds5

About 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide

3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide (PubChem CID 91192451) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide
PubChem CID91192451
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(CNC(=O)c3cccc(CC#N)c3)cc2)C1
InChIInChI=1S/C27H31N3O2/c1-26(2)14-23-15-27(3,17-26)18-30(23)25(32)21-9-7-20(8-10-21)16-29-24(31)22-6-4-5-19(13-22)11-12-28/h4-10,13,23H,11,14-18H2,1-3H3,(H,29,31)
InChIKeyASKBAVRNCVRBKU-UHFFFAOYSA-N
XLogP4.72
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide with MolForge

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Related Compounds

methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]carbamoyl]benzoate
CID 11750886
[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methylsulfamoylcarbamic acid
CID 71010353
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751
N-[[3-(aminomethyl)phenyl]methyl]-2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetamide
CID 108518983
(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 60511881
N-(pyridin-4-ylmethyl)-3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 24538423
2-amino-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11186525
[4-(2-hydroxypropan-2-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 58324663
1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3878115
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 7041173

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide?
The IUPAC name of 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide (CID 91192451) is 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(CNC(=O)c3cccc(CC#N)c3)cc2)C1.
What is the InChIKey of 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide?
The InChIKey is ASKBAVRNCVRBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-26(2)14-23-15-27(3,17-26)18-30(23)25(32)21-9-7-20(8-10-21)16-29-24(31)22-6-4-5-19(13-22)11-12-28/h4-10,13,23H,11,14-18H2,1-3H3,(H,29,31).
What are the key properties of 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide?
3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide has a molecular weight of 429.56 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]methyl]benzamide is sourced from PubChem (CID 91192451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).