[2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C32H29Cl3N2O — CID 46890262

About [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 46890262) has the molecular formula C32H29Cl3N2O and a molecular weight of 563.96 g/mol. Its IUPAC name is [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
• PubChem CID: 46890262
• Molecular Formula: C32H29Cl3N2O
• Molecular Weight: 563.96 g/mol
• Exact Mass: 562.13
• IUPAC Name: [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
• SMILES: CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccc(-c3cc(Cl)c(-c4cccc5cccnc45)cc3Cl)cc2Cl)C1
• InChI: InChI=1S/C32H29Cl3N2O/c1-31(2)15-21-16-32(3,17-31)18-37(21)30(38)23-10-9-20(12-26(23)33)24-13-28(35)25(14-27(24)34)22-8-4-6-19-7-5-11-36-29(19)22/h4-14,21H,15-18H2,1-3H3/t21-,32-/m1/s1
• InChIKey: ITFUEPSCUBUGNV-XFSFLGPDSA-N
• XLogP: 9.57
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.96
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?

The IUPAC name of [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 46890262) is [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

What is the SMILES notation for [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?

The canonical SMILES for [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(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(-c3cc(Cl)c(-c4cccc5cccnc45)cc3Cl)cc2Cl)C1.

What is the InChIKey of [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?

The InChIKey is ITFUEPSCUBUGNV-XFSFLGPDSA-N. The full InChI is InChI=1S/C32H29Cl3N2O/c1-31(2)15-21-16-32(3,17-31)18-37(21)30(38)23-10-9-20(12-26(23)33)24-13-28(35)25(14-27(24)34)22-8-4-6-19-7-5-11-36-29(19)22/h4-14,21H,15-18H2,1-3H3/t21-,32-/m1/s1.

What are the key properties of [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?

[2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 563.96 g/mol, XLogP of 9.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(2,5-dichloro-4-quinolin-8-ylphenyl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 46890262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).