[5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C25H30ClNO2 — CID 46890529

IUPAC[5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(-c2ccccc2C)c(Cl)cc1C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C25H30ClNO2/c1-16-8-6-7-9-18(16)19-11-22(29-5)20(10-21(19)26)23(28)27-15-25(4)13-17(27)12-24(2,3)14-25/h6-11,17H,12-15H2,1-5H3/t17-,25-/m0/s1
InChIKeyUJXPNHJXBUDOGG-GKVSMKOHSA-N
MW411.97 g/mol
LogP6.36
Rot. Bonds3

About [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890529) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890529
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC Name[5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(-c2ccccc2C)c(Cl)cc1C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIInChI=1S/C25H30ClNO2/c1-16-8-6-7-9-18(16)19-11-22(29-5)20(10-21(19)26)23(28)27-15-25(4)13-17(27)12-24(2,3)14-25/h6-11,17H,12-15H2,1-5H3/t17-,25-/m0/s1
InChIKeyUJXPNHJXBUDOGG-GKVSMKOHSA-N
XLogP6.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890529) is [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(-c2ccccc2C)c(Cl)cc1C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2.
What is the InChIKey of [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is UJXPNHJXBUDOGG-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H30ClNO2/c1-16-8-6-7-9-18(16)19-11-22(29-5)20(10-21(19)26)23(28)27-15-25(4)13-17(27)12-24(2,3)14-25/h6-11,17H,12-15H2,1-5H3/t17-,25-/m0/s1.
What are the key properties of [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 411.97 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methoxy-4-(2-methylphenyl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).