3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide

C26H32N2O3 — CID 46890572

IUPAC3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2OC)c1
InChIInChI=1S/C26H32N2O3/c1-25(2)13-20-14-26(3,15-25)16-28(20)24(30)19-9-10-21(22(12-19)31-5)17-7-6-8-18(11-17)23(29)27-4/h6-12,20H,13-16H2,1-5H3,(H,27,29)/t20-,26-/m1/s1
InChIKeyIVQNYSRYAHADJO-FQRUVTKNSA-N
MW420.55 g/mol
LogP4.76
Rot. Bonds4

About 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide

3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide (PubChem CID 46890572) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide
PubChem CID46890572
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2OC)c1
InChIInChI=1S/C26H32N2O3/c1-25(2)13-20-14-26(3,15-25)16-28(20)24(30)19-9-10-21(22(12-19)31-5)17-7-6-8-18(11-17)23(29)27-4/h6-12,20H,13-16H2,1-5H3,(H,27,29)/t20-,26-/m1/s1
InChIKeyIVQNYSRYAHADJO-FQRUVTKNSA-N
XLogP4.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide (CID 46890572) is 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2OC)c1.
What is the InChIKey of 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide?
The InChIKey is IVQNYSRYAHADJO-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-25(2)13-20-14-26(3,15-25)16-28(20)24(30)19-9-10-21(22(12-19)31-5)17-7-6-8-18(11-17)23(29)27-4/h6-12,20H,13-16H2,1-5H3,(H,27,29)/t20-,26-/m1/s1.
What are the key properties of 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide?
3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide has a molecular weight of 420.55 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 46890572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).