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

C28H31NO2 — CID 46890053

IUPAC(3-methoxy-4-naphthalen-2-ylphenyl)-[(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-c1ccc2ccccc2c1
InChIInChI=1S/C28H31NO2/c1-27(2)15-23-16-28(3,17-27)18-29(23)26(30)22-11-12-24(25(14-22)31-4)21-10-9-19-7-5-6-8-20(19)13-21/h5-14,23H,15-18H2,1-4H3/t23-,28-/m1/s1
InChIKeyQLFXOGOMCJQOQF-QDPGVEIFSA-N
MW413.56 g/mol
LogP6.56
Rot. Bonds3

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

(3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890053) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890053
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name(3-methoxy-4-naphthalen-2-ylphenyl)-[(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-c1ccc2ccccc2c1
InChIInChI=1S/C28H31NO2/c1-27(2)15-23-16-28(3,17-27)18-29(23)26(30)22-11-12-24(25(14-22)31-4)21-10-9-19-7-5-6-8-20(19)13-21/h5-14,23H,15-18H2,1-4H3/t23-,28-/m1/s1
InChIKeyQLFXOGOMCJQOQF-QDPGVEIFSA-N
XLogP6.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890053) is (3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (3-methoxy-4-naphthalen-2-ylphenyl)-[(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-c1ccc2ccccc2c1.
What is the InChIKey of (3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is QLFXOGOMCJQOQF-QDPGVEIFSA-N. The full InChI is InChI=1S/C28H31NO2/c1-27(2)15-23-16-28(3,17-27)18-29(23)26(30)22-11-12-24(25(14-22)31-4)21-10-9-19-7-5-6-8-20(19)13-21/h5-14,23H,15-18H2,1-4H3/t23-,28-/m1/s1.
What are the key properties of (3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 413.56 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-naphthalen-2-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).