[(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone

C34H41BrN6O2 — CID 166353767

IUPAC[(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)C[C@H](C)N1Cc1cn(Cc2ncc(-c3cccc(Br)c3)o2)nn1
InChIInChI=1S/C34H41BrN6O2/c1-22-17-39(32(42)25-10-11-28-29(15-25)34(5,6)13-12-33(28,3)4)18-23(2)41(22)20-27-19-40(38-37-27)21-31-36-16-30(43-31)24-8-7-9-26(35)14-24/h7-11,14-16,19,22-23H,12-13,17-18,20-21H2,1-6H3/t22-,23+
InChIKeyMPUHNYRPASHEJI-ZRZAMGCNSA-N
MW645.65 g/mol
LogP6.83
Rot. Bonds6

About [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone

[(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone (PubChem CID 166353767) has the molecular formula C34H41BrN6O2 and a molecular weight of 645.65 g/mol. Its IUPAC name is [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone
PubChem CID166353767
Molecular FormulaC34H41BrN6O2
Molecular Weight645.65 g/mol
Exact Mass644.25
IUPAC Name[(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)C[C@H](C)N1Cc1cn(Cc2ncc(-c3cccc(Br)c3)o2)nn1
InChIInChI=1S/C34H41BrN6O2/c1-22-17-39(32(42)25-10-11-28-29(15-25)34(5,6)13-12-33(28,3)4)18-23(2)41(22)20-27-19-40(38-37-27)21-31-36-16-30(43-31)24-8-7-9-26(35)14-24/h7-11,14-16,19,22-23H,12-13,17-18,20-21H2,1-6H3/t22-,23+
InChIKeyMPUHNYRPASHEJI-ZRZAMGCNSA-N
XLogP6.83
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.65
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone with MolForge

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Related Compounds

2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-phenyl-1,3-oxazole
CID 55071824
1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119907505
(3-bromophenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658298
[(3R,5S)-4-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[1-(3-bromophenyl)pyrazol-4-yl]methanone
CID 166346685
1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]-N-methylpiperidin-3-amine
CID 119919861
1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-2,6-dimethylpiperidine-4-carboxylic acid
CID 136555565
2-[1-[(5-phenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641989
1-[4-[[(2R,6S)-4-[3-(furan-2-yl)benzoyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 148726594
6-bromo-3-[(3R,5S)-4-[[1-(3-bromo-4-chlorophenyl)triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]isochromen-1-one
CID 166347505
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(3-chlorophenyl)methanone
CID 110657704
[(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone
CID 166344724
2-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl-propylamino]ethanol
CID 111487479

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone?
The IUPAC name of [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone (CID 166353767) is [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone.
What is the SMILES notation for [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone?
The canonical SMILES for [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone is C[C@@H]1CN(C(=O)c2ccc3c(c2)C(C)(C)CCC3(C)C)C[C@H](C)N1Cc1cn(Cc2ncc(-c3cccc(Br)c3)o2)nn1.
What is the InChIKey of [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone?
The InChIKey is MPUHNYRPASHEJI-ZRZAMGCNSA-N. The full InChI is InChI=1S/C34H41BrN6O2/c1-22-17-39(32(42)25-10-11-28-29(15-25)34(5,6)13-12-33(28,3)4)18-23(2)41(22)20-27-19-40(38-37-27)21-31-36-16-30(43-31)24-8-7-9-26(35)14-24/h7-11,14-16,19,22-23H,12-13,17-18,20-21H2,1-6H3/t22-,23+.
What are the key properties of [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone?
[(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone has a molecular weight of 645.65 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-[[1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methanone is sourced from PubChem (CID 166353767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).