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

C27H28ClNO — CID 46890214

IUPAC(2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cccc4ccccc34)cc2Cl)C1
InChIInChI=1S/C27H28ClNO/c1-26(2)14-20-15-27(3,16-26)17-29(20)25(30)23-12-11-19(13-24(23)28)22-10-6-8-18-7-4-5-9-21(18)22/h4-13,20H,14-17H2,1-3H3/t20-,27-/m1/s1
InChIKeyMHVXKHZEGCKGDS-NFQMXDRXSA-N
MW417.98 g/mol
LogP7.20
Rot. Bonds2

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

(2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890214) has the molecular formula C27H28ClNO and a molecular weight of 417.98 g/mol. Its IUPAC name is (2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID46890214
Molecular FormulaC27H28ClNO
Molecular Weight417.98 g/mol
Exact Mass417.19
IUPAC Name(2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cccc4ccccc34)cc2Cl)C1
InChIInChI=1S/C27H28ClNO/c1-26(2)14-20-15-27(3,16-26)17-29(20)25(30)23-12-11-19(13-24(23)28)22-10-6-8-18-7-4-5-9-21(18)22/h4-13,20H,14-17H2,1-3H3/t20-,27-/m1/s1
InChIKeyMHVXKHZEGCKGDS-NFQMXDRXSA-N
XLogP7.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.98
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890214) is (2-chloro-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 (2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cccc4ccccc34)cc2Cl)C1.
What is the InChIKey of (2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is MHVXKHZEGCKGDS-NFQMXDRXSA-N. The full InChI is InChI=1S/C27H28ClNO/c1-26(2)14-20-15-27(3,16-26)17-29(20)25(30)23-12-11-19(13-24(23)28)22-10-6-8-18-7-4-5-9-21(18)22/h4-13,20H,14-17H2,1-3H3/t20-,27-/m1/s1.
What are the key properties of (2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
(2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 417.98 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-naphthalen-1-ylphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).