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

C28H30ClNO2 — CID 46890215

IUPAC(5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(-c2cccc3ccccc23)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C28H30ClNO2/c1-27(2)14-19-15-28(3,16-27)17-30(19)26(31)23-12-24(29)22(13-25(23)32-4)21-11-7-9-18-8-5-6-10-20(18)21/h5-13,19H,14-17H2,1-4H3/t19-,28-/m1/s1
InChIKeyQUAXMSDBWHBBBP-WHLCRQNOSA-N
MW448.01 g/mol
LogP7.21
Rot. Bonds3

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

(5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890215) has the molecular formula C28H30ClNO2 and a molecular weight of 448.01 g/mol. Its IUPAC name is (5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890215
Molecular FormulaC28H30ClNO2
Molecular Weight448.01 g/mol
Exact Mass447.20
IUPAC Name(5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCOc1cc(-c2cccc3ccccc23)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C28H30ClNO2/c1-27(2)14-19-15-28(3,16-27)17-30(19)26(31)23-12-24(29)22(13-25(23)32-4)21-11-7-9-18-8-5-6-10-20(18)21/h5-13,19H,14-17H2,1-4H3/t19-,28-/m1/s1
InChIKeyQUAXMSDBWHBBBP-WHLCRQNOSA-N
XLogP7.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 57.21
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-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890215) is (5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is COc1cc(-c2cccc3ccccc23)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-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is QUAXMSDBWHBBBP-WHLCRQNOSA-N. The full InChI is InChI=1S/C28H30ClNO2/c1-27(2)14-19-15-28(3,16-27)17-30(19)26(31)23-12-24(29)22(13-25(23)32-4)21-11-7-9-18-8-5-6-10-20(18)21/h5-13,19H,14-17H2,1-4H3/t19-,28-/m1/s1.
What are the key properties of (5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(5-chloro-2-methoxy-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 448.01 g/mol, XLogP of 7.21, 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-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).