[3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C25H31NO2 — CID 46890654

IUPAC[3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(C)cc1
InChIInChI=1S/C25H31NO2/c1-17-6-8-18(9-7-17)21-11-10-19(12-22(21)28-5)23(27)26-16-25(4)14-20(26)13-24(2,3)15-25/h6-12,20H,13-16H2,1-5H3/t20-,25-/m1/s1
InChIKeyGEBXIWZNCWWKDS-CJFMBICVSA-N
MW377.53 g/mol
LogP5.71
Rot. Bonds3

About [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890654) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890654
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name[3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(C)cc1
InChIInChI=1S/C25H31NO2/c1-17-6-8-18(9-7-17)21-11-10-19(12-22(21)28-5)23(27)26-16-25(4)14-20(26)13-24(2,3)15-25/h6-12,20H,13-16H2,1-5H3/t20-,25-/m1/s1
InChIKeyGEBXIWZNCWWKDS-CJFMBICVSA-N
XLogP5.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890654) is [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccc(C)cc1.
What is the InChIKey of [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is GEBXIWZNCWWKDS-CJFMBICVSA-N. The full InChI is InChI=1S/C25H31NO2/c1-17-6-8-18(9-7-17)21-11-10-19(12-22(21)28-5)23(27)26-16-25(4)14-20(26)13-24(2,3)15-25/h6-12,20H,13-16H2,1-5H3/t20-,25-/m1/s1.
What are the key properties of [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 377.53 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(4-methylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).